(12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one

C19H15N5OS — CID 135935747

IUPAC(12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one
SMILESCc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)N[C@@H](c1cccs1)N3
InChIInChI=1S/C19H15N5OS/c1-11-13-10-14-16(20-17(22-19(14)25)15-8-5-9-26-15)21-18(13)24(23-11)12-6-3-2-4-7-12/h2-10,17H,1H3,(H,20,21)(H,22,25)/t17-/m0/s1
InChIKeyYBGJXYKBNXRRNJ-KRWDZBQOSA-N
MW361.43 g/mol
LogP3.64
Rot. Bonds2

About (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one

(12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one (PubChem CID 135935747) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one.

Molecular Properties

Compound Name(12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one
PubChem CID135935747
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name(12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one
SMILESCc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)N[C@@H](c1cccs1)N3
InChIInChI=1S/C19H15N5OS/c1-11-13-10-14-16(20-17(22-19(14)25)15-8-5-9-26-15)21-18(13)24(23-11)12-6-3-2-4-7-12/h2-10,17H,1H3,(H,20,21)(H,22,25)/t17-/m0/s1
InChIKeyYBGJXYKBNXRRNJ-KRWDZBQOSA-N
XLogP3.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one with MolForge

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Related Compounds

6-methyl-4-phenyl-12-pyridin-3-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one
CID 4677504
(2S)-2-thiophen-2-yl-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
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6,10-dimethyl-12-phenyl-4-thia-2,5,11,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
CID 639716
(5R)-3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 684991
3-methyl-1,5-diphenylpyrazolo[3,4-d]pyrimidin-6-one
CID 645041
2-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-2,3-dihydro-1,3-benzothiazole
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CID 47409940
13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
CID 164668894
methyl (4R)-4-(6-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7745749
3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 55148884
2-(5-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-6-yl)phenol
CID 139193360
6,11-dimethyl-4-phenyl-8-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135859946

Frequently Asked Questions

What is the IUPAC name of (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one?
The IUPAC name of (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one (CID 135935747) is (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one.
What is the SMILES notation for (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one?
The canonical SMILES for (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one is Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)N[C@@H](c1cccs1)N3.
What is the InChIKey of (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one?
The InChIKey is YBGJXYKBNXRRNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-11-13-10-14-16(20-17(22-19(14)25)15-8-5-9-26-15)21-18(13)24(23-11)12-6-3-2-4-7-12/h2-10,17H,1H3,(H,20,21)(H,22,25)/t17-/m0/s1.
What are the key properties of (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one?
(12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one has a molecular weight of 361.43 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-6-methyl-4-phenyl-12-thiophen-2-yl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one is sourced from PubChem (CID 135935747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).