(10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile

C22H14BrN5O2S — CID 1005756

IUPAC(10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)[nH]c3nc(Nc4ccccc4)sc23)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C22H14BrN5O2S/c23-12-8-6-11(7-9-12)15-14(10-24)19(25)30-17-16(15)21(29)27-20-18(17)31-22(28-20)26-13-4-2-1-3-5-13/h1-9,15H,25H2,(H2,26,27,28,29)/t15-/m0/s1
InChIKeySVLKARLCJUCLSL-HNNXBMFYSA-N
MW492.36 g/mol
LogP4.71
Rot. Bonds3

About (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile

(10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile (PubChem CID 1005756) has the molecular formula C22H14BrN5O2S and a molecular weight of 492.36 g/mol. Its IUPAC name is (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile.

Molecular Properties

Compound Name(10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
PubChem CID1005756
Molecular FormulaC22H14BrN5O2S
Molecular Weight492.36 g/mol
Exact Mass491.01
IUPAC Name(10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)[nH]c3nc(Nc4ccccc4)sc23)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C22H14BrN5O2S/c23-12-8-6-11(7-9-12)15-14(10-24)19(25)30-17-16(15)21(29)27-20-18(17)31-22(28-20)26-13-4-2-1-3-5-13/h1-9,15H,25H2,(H2,26,27,28,29)/t15-/m0/s1
InChIKeySVLKARLCJUCLSL-HNNXBMFYSA-N
XLogP4.71
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile with MolForge

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Related Compounds

tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide
CID 163331275
(10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 7119209
12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 5018143
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
(10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 26415370
(10R)-12-amino-4-(methylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 26415192
(5S)-7-amino-4-oxo-5-(4-phenylphenyl)-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1203559
(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 756119
(4R)-2-amino-7-methyl-5-oxo-4-phenyl-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 834770
2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4915894
4-amino-6-[4-(dimethylamino)phenyl]-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155515683
4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155519319

Frequently Asked Questions

What is the IUPAC name of (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
The IUPAC name of (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile (CID 1005756) is (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile.
What is the SMILES notation for (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
The canonical SMILES for (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile is N#CC1=C(N)Oc2c(c(=O)[nH]c3nc(Nc4ccccc4)sc23)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
The InChIKey is SVLKARLCJUCLSL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H14BrN5O2S/c23-12-8-6-11(7-9-12)15-14(10-24)19(25)30-17-16(15)21(29)27-20-18(17)31-22(28-20)26-13-4-2-1-3-5-13/h1-9,15H,25H2,(H2,26,27,28,29)/t15-/m0/s1.
What are the key properties of (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile?
(10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile has a molecular weight of 492.36 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-12-amino-4-anilino-10-(4-bromophenyl)-8-oxo-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile is sourced from PubChem (CID 1005756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).