12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one

C27H17N7O2S2 — CID 11627993

IUPAC12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one
SMILESCC(=O)c1nn(-c2ccccc2)c2nc3c(-c4nc(-c5cccs5)cs4)nn(-c4ccccc4)c3c(=O)n12
InChIInChI=1S/C27H17N7O2S2/c1-16(35)24-31-34(18-11-6-3-7-12-18)27-29-21-22(25-28-19(15-38-25)20-13-8-14-37-20)30-33(17-9-4-2-5-10-17)23(21)26(36)32(24)27/h2-15H,1H3
InChIKeyLDNXQVOFPBRPEW-UHFFFAOYSA-N
MW535.61 g/mol
LogP5.27
Rot. Bonds5

About 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one

12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one (PubChem CID 11627993) has the molecular formula C27H17N7O2S2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one.

Molecular Properties

Compound Name12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one
PubChem CID11627993
Molecular FormulaC27H17N7O2S2
Molecular Weight535.61 g/mol
Exact Mass535.09
IUPAC Name12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one
SMILESCC(=O)c1nn(-c2ccccc2)c2nc3c(-c4nc(-c5cccs5)cs4)nn(-c4ccccc4)c3c(=O)n12
InChIInChI=1S/C27H17N7O2S2/c1-16(35)24-31-34(18-11-6-3-7-12-18)27-29-21-22(25-28-19(15-38-25)20-13-8-14-37-20)30-33(17-9-4-2-5-10-17)23(21)26(36)32(24)27/h2-15H,1H3
InChIKeyLDNXQVOFPBRPEW-UHFFFAOYSA-N
XLogP5.27
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one with MolForge

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Related Compounds

6-Methyl-N-(4-methyl-1,3-thiazol-2-YL)-7-oxo-1-phenyl-1H,6H,7H-pyrazolo[4,3-D]pyrimidine-3-carboxamide
CID 46376889
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 8832251
1-phenyl-5-sulfanylidene-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)-4H-pyrazolo[4,5-d]pyrimidin-7-one
CID 11675912
1-[4-Amino-1-phenyl-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone
CID 11717589
Ethyl 2-oxo-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraene-12-carboxylate
CID 11721072
13-(3,5-Dimethylpyrazol-1-yl)-14-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 15319421
N-(4-methyl-1,3-thiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 16318640
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2-oxoacetamide
CID 42010024
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-N-phenylacetamide
CID 55487201
N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 56389576
N-[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 99164244

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one?
The IUPAC name of 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one (CID 11627993) is 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one.
What is the SMILES notation for 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one?
The canonical SMILES for 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one is CC(=O)c1nn(-c2ccccc2)c2nc3c(-c4nc(-c5cccs5)cs4)nn(-c4ccccc4)c3c(=O)n12.
What is the InChIKey of 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one?
The InChIKey is LDNXQVOFPBRPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N7O2S2/c1-16(35)24-31-34(18-11-6-3-7-12-18)27-29-21-22(25-28-19(15-38-25)20-13-8-14-37-20)30-33(17-9-4-2-5-10-17)23(21)26(36)32(24)27/h2-15H,1H3.
What are the key properties of 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one?
12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one has a molecular weight of 535.61 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-4,10-diphenyl-6-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,4,5,8,10,11-hexazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-2-one is sourced from PubChem (CID 11627993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).