[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

C76H82N20O4S3 — CID 157398666

IUPAC[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCN1CCN(c2cccc(Nc3ncc4ccc5sc(C(=O)N6CCNCC6)cc5c4n3)c2)CC1.O=C(c1cc2c(ccc3cnc(Nc4cccc(N5CCNCC5)c4)nc32)s1)N1CCNCC1.O=C(c1cc2c(ccc3cnc(Nc4cccc(N5CCOCC5)c4)nc32)s1)N1CCNCC1
InChIInChI=1S/C26H29N7OS.C25H27N7OS.C25H26N6O2S/c1-31-11-13-32(14-12-31)20-4-2-3-19(15-20)29-26-28-17-18-5-6-22-21(24(18)30-26)16-23(35-22)25(34)33-9-7-27-8-10-33;33-24(32-12-8-27-9-13-32)22-15-20-21(34-22)5-4-17-16-28-25(30-23(17)20)29-18-2-1-3-19(14-18)31-10-6-26-7-11-31;32-24(31-8-6-26-7-9-31)22-15-20-21(34-22)5-4-17-16-27-25(29-23(17)20)28-18-2-1-3-19(14-18)30-10-12-33-13-11-30/h2-6,15-17,27H,7-14H2,1H3,(H,28,29,30);1-5,14-16,26-27H,6-13H2,(H,28,29,30);1-5,14-16,26H,6-13H2,(H,27,28,29)
InChIKeyBMWQEHJVMMLBTR-UHFFFAOYSA-N
MW1435.83 g/mol
LogP9.90
Rot. Bonds12

About [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone

[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (PubChem CID 157398666) has the molecular formula C76H82N20O4S3 and a molecular weight of 1435.83 g/mol. Its IUPAC name is [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.

Molecular Properties

Compound Name[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
PubChem CID157398666
Molecular FormulaC76H82N20O4S3
Molecular Weight1435.83 g/mol
Exact Mass1434.60
IUPAC Name[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
SMILESCN1CCN(c2cccc(Nc3ncc4ccc5sc(C(=O)N6CCNCC6)cc5c4n3)c2)CC1.O=C(c1cc2c(ccc3cnc(Nc4cccc(N5CCNCC5)c4)nc32)s1)N1CCNCC1.O=C(c1cc2c(ccc3cnc(Nc4cccc(N5CCOCC5)c4)nc32)s1)N1CCNCC1
InChIInChI=1S/C26H29N7OS.C25H27N7OS.C25H26N6O2S/c1-31-11-13-32(14-12-31)20-4-2-3-19(15-20)29-26-28-17-18-5-6-22-21(24(18)30-26)16-23(35-22)25(34)33-9-7-27-8-10-33;33-24(32-12-8-27-9-13-32)22-15-20-21(34-22)5-4-17-16-28-25(30-23(17)20)29-18-2-1-3-19(14-18)31-10-6-26-7-11-31;32-24(31-8-6-26-7-9-31)22-15-20-21(34-22)5-4-17-16-27-25(29-23(17)20)28-18-2-1-3-19(14-18)30-10-12-33-13-11-30/h2-6,15-17,27H,7-14H2,1H3,(H,28,29,30);1-5,14-16,26-27H,6-13H2,(H,28,29,30);1-5,14-16,26H,6-13H2,(H,27,28,29)
InChIKeyBMWQEHJVMMLBTR-UHFFFAOYSA-N
XLogP9.90
TPSA244.67 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001435.83
LogP ≤ 59.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone with MolForge

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Related Compounds

[2-(3-Fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone
CID 59262664
(3-Aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262706
[2-[2-(4-Fluorophenyl)ethylamino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262715
[2-(3-Fluoroanilino)thieno[2,3-h]quinazolin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59262783
[2-(3-Tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-morpholin-4-ylmethanone
CID 11640882
3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 24876896
[2-[5-Methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone
CID 25256424
[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone
CID 25261050
(3-Aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262604
2-(3-methylsulfonylanilino)-N-(oxan-4-yl)thieno[2,3-h]quinazoline-8-carboxamide
CID 59262606
1-[4-[2-(3,5-Dimethylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-1-yl]ethanone
CID 59262607
Piperazin-1-yl-[2-(2-pyridin-3-ylethylamino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262611

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The IUPAC name of [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone (CID 157398666) is [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone.
What is the SMILES notation for [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The canonical SMILES for [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is CN1CCN(c2cccc(Nc3ncc4ccc5sc(C(=O)N6CCNCC6)cc5c4n3)c2)CC1.O=C(c1cc2c(ccc3cnc(Nc4cccc(N5CCNCC5)c4)nc32)s1)N1CCNCC1.O=C(c1cc2c(ccc3cnc(Nc4cccc(N5CCOCC5)c4)nc32)s1)N1CCNCC1.
What is the InChIKey of [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
The InChIKey is BMWQEHJVMMLBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS.C25H27N7OS.C25H26N6O2S/c1-31-11-13-32(14-12-31)20-4-2-3-19(15-20)29-26-28-17-18-5-6-22-21(24(18)30-26)16-23(35-22)25(34)33-9-7-27-8-10-33;33-24(32-12-8-27-9-13-32)22-15-20-21(34-22)5-4-17-16-28-25(30-23(17)20)29-18-2-1-3-19(14-18)31-10-6-26-7-11-31;32-24(31-8-6-26-7-9-31)22-15-20-21(34-22)5-4-17-16-27-25(29-23(17)20)28-18-2-1-3-19(14-18)30-10-12-33-13-11-30/h2-6,15-17,27H,7-14H2,1H3,(H,28,29,30);1-5,14-16,26-27H,6-13H2,(H,28,29,30);1-5,14-16,26H,6-13H2,(H,27,28,29).
What are the key properties of [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone?
[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone has a molecular weight of 1435.83 g/mol, XLogP of 9.90, 12 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone is sourced from PubChem (CID 157398666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).