3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone

C89H90N22O11S9 — CID 158280953

IUPAC3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc3c(s2)CSc2cnc(Nc4cc(C)cc(C)c4)nc2-3)CC1.CC(=O)N1CCN(C(=O)c2cc3c(s2)CSc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1.CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCN(C(C)=O)CC4)sc2CS3)c1.CN(C)Cc1cc2c(ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc32)s1
InChIInChI=1S/C24H24N6O3S2.C24H25N5O2S2.C22H22N6O4S3.C19H19N5O2S2/c1-14(31)26-16-4-3-5-17(10-16)27-24-25-12-20-22(28-24)18-11-19(35-21(18)13-34-20)23(33)30-8-6-29(7-9-30)15(2)32;1-14-8-15(2)10-17(9-14)26-24-25-12-20-22(27-24)18-11-19(33-21(18)13-32-20)23(31)29-6-4-28(5-7-29)16(3)30;1-13(29)27-5-7-28(8-6-27)21(30)17-10-16-19(34-17)12-33-18-11-24-22(26-20(16)18)25-14-3-2-4-15(9-14)35(23,31)32;1-24(2)11-14-9-16-17(27-14)7-6-12-10-21-19(23-18(12)16)22-13-4-3-5-15(8-13)28(20,25)26/h3-5,10-12H,6-9,13H2,1-2H3,(H,26,31)(H,25,27,28);8-12H,4-7,13H2,1-3H3,(H,25,26,27);2-4,9-11H,5-8,12H2,1H3,(H2,23,31,32)(H,24,25,26);3-10H,11H2,1-2H3,(H2,20,25,26)(H,21,22,23)
InChIKeyGKEWOMAJJUCMCW-UHFFFAOYSA-N
MW1932.44 g/mol
LogP14.10
Rot. Bonds16

About 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone

3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 158280953) has the molecular formula C89H90N22O11S9 and a molecular weight of 1932.44 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID158280953
Molecular FormulaC89H90N22O11S9
Molecular Weight1932.44 g/mol
Exact Mass1930.46
IUPAC Name3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc3c(s2)CSc2cnc(Nc4cc(C)cc(C)c4)nc2-3)CC1.CC(=O)N1CCN(C(=O)c2cc3c(s2)CSc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1.CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCN(C(C)=O)CC4)sc2CS3)c1.CN(C)Cc1cc2c(ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc32)s1
InChIInChI=1S/C24H24N6O3S2.C24H25N5O2S2.C22H22N6O4S3.C19H19N5O2S2/c1-14(31)26-16-4-3-5-17(10-16)27-24-25-12-20-22(28-24)18-11-19(35-21(18)13-34-20)23(33)30-8-6-29(7-9-30)15(2)32;1-14-8-15(2)10-17(9-14)26-24-25-12-20-22(27-24)18-11-19(33-21(18)13-32-20)23(31)29-6-4-28(5-7-29)16(3)30;1-13(29)27-5-7-28(8-6-27)21(30)17-10-16-19(34-17)12-33-18-11-24-22(26-20(16)18)25-14-3-2-4-15(9-14)35(23,31)32;1-24(2)11-14-9-16-17(27-14)7-6-12-10-21-19(23-18(12)16)22-13-4-3-5-15(8-13)28(20,25)26/h3-5,10-12H,6-9,13H2,1-2H3,(H,26,31)(H,25,27,28);8-12H,4-7,13H2,1-3H3,(H,25,26,27);2-4,9-11H,5-8,12H2,1H3,(H2,23,31,32)(H,24,25,26);3-10H,11H2,1-2H3,(H2,20,25,26)(H,21,22,23)
InChIKeyGKEWOMAJJUCMCW-UHFFFAOYSA-N
XLogP14.10
TPSA425.76 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001932.44
LogP ≤ 514.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Analyze 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[2-(3,5-Dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone
CID 59262607
3-[[8-(4-Methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
CID 59262631
N-[3-[[8-(4-acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]acetamide
CID 59262632
3-[[8-(4-Acetylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
CID 59262641
3-[[8-(4-Aminopiperidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
CID 59262643
N-methyl-2-(3-methylsulfonylanilino)-N-propan-2-ylthieno[2,3-h]quinazoline-8-carboxamide
CID 59262646
3-[[8-(Piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
CID 59262654
Tert-butyl 4-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazine-1-carboxylate
CID 59262673
3-[[8-(Piperidine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
CID 59262679
2-(3-methylsulfonylanilino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thieno[2,3-h]quinazoline-8-carboxamide
CID 59262681
(4-Methylpiperazin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262685
[2-[3-(4-Methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262689

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone (CID 158280953) is 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc3c(s2)CSc2cnc(Nc4cc(C)cc(C)c4)nc2-3)CC1.CC(=O)N1CCN(C(=O)c2cc3c(s2)CSc2cnc(Nc4cccc(S(N)(=O)=O)c4)nc2-3)CC1.CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCN(C(C)=O)CC4)sc2CS3)c1.CN(C)Cc1cc2c(ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc32)s1.
What is the InChIKey of 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is GKEWOMAJJUCMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S2.C24H25N5O2S2.C22H22N6O4S3.C19H19N5O2S2/c1-14(31)26-16-4-3-5-17(10-16)27-24-25-12-20-22(28-24)18-11-19(35-21(18)13-34-20)23(33)30-8-6-29(7-9-30)15(2)32;1-14-8-15(2)10-17(9-14)26-24-25-12-20-22(27-24)18-11-19(33-21(18)13-32-20)23(31)29-6-4-28(5-7-29)16(3)30;1-13(29)27-5-7-28(8-6-27)21(30)17-10-16-19(34-17)12-33-18-11-24-22(26-20(16)18)25-14-3-2-4-15(9-14)35(23,31)32;1-24(2)11-14-9-16-17(27-14)7-6-12-10-21-19(23-18(12)16)22-13-4-3-5-15(8-13)28(20,25)26/h3-5,10-12H,6-9,13H2,1-2H3,(H,26,31)(H,25,27,28);8-12H,4-7,13H2,1-3H3,(H,25,26,27);2-4,9-11H,5-8,12H2,1H3,(H2,23,31,32)(H,24,25,26);3-10H,11H2,1-2H3,(H2,20,25,26)(H,21,22,23).
What are the key properties of 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone?
3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 1932.44 g/mol, XLogP of 14.10, 16 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide;N-[3-[[4-(4-acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]phenyl]acetamide;3-[[8-[(dimethylamino)methyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide;1-[4-[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158280953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).