12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

C18H12ClN3O2S2 — CID 11211789

IUPAC12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCC(=O)c1c(C)nc2sc3c(=O)[nH]c(=S)[nH]c3c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN3O2S2/c1-7-11(8(2)23)12(9-3-5-10(19)6-4-9)13-14-15(26-17(13)20-7)16(24)22-18(25)21-14/h3-6H,1-2H3,(H2,21,22,24,25)
InChIKeyWWNYGBSPVXSRPR-UHFFFAOYSA-N
MW401.90 g/mol
LogP5.03
Rot. Bonds2

About 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (PubChem CID 11211789) has the molecular formula C18H12ClN3O2S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.

Molecular Properties

Compound Name12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
PubChem CID11211789
Molecular FormulaC18H12ClN3O2S2
Molecular Weight401.90 g/mol
Exact Mass401.01
IUPAC Name12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCC(=O)c1c(C)nc2sc3c(=O)[nH]c(=S)[nH]c3c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN3O2S2/c1-7-11(8(2)23)12(9-3-5-10(19)6-4-9)13-14-15(26-17(13)20-7)16(24)22-18(25)21-14/h3-6H,1-2H3,(H2,21,22,24,25)
InChIKeyWWNYGBSPVXSRPR-UHFFFAOYSA-N
XLogP5.03
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one with MolForge

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Related Compounds

1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone
CID 9499494
11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 10021886
16-(4-chlorophenyl)-4-methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),4,9,11(15)-pentaene-6-thione
CID 990657
9-(4-chlorophenyl)-13-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 135422446
1-[13-(4-methoxyphenyl)-4,11-dimethyl-6-methylsulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]ethanone
CID 990679
ethyl 3-amino-4-(4-chlorophenyl)-2-cyano-6-methylthieno[2,3-b]pyridine-5-carboxylate
CID 144756247
5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 6199734
13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 11494754
1-[4-(4-chlorophenyl)-2-methyl-6-phenyl-3-pyridinyl]ethanone
CID 11450091
1-[3-amino-2-benzoyl-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridin-5-yl]ethanone
CID 14268896
1-(11-methyl-13-phenyl-8-thia-5,10-diazatetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-12-yl)ethanone
CID 174544028
1-[6-(4-chlorophenyl)-2-methyl-3-pyridinyl]ethanone
CID 11043024

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The IUPAC name of 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (CID 11211789) is 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.
What is the SMILES notation for 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The canonical SMILES for 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is CC(=O)c1c(C)nc2sc3c(=O)[nH]c(=S)[nH]c3c2c1-c1ccc(Cl)cc1.
What is the InChIKey of 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The InChIKey is WWNYGBSPVXSRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S2/c1-7-11(8(2)23)12(9-3-5-10(19)6-4-9)13-14-15(26-17(13)20-7)16(24)22-18(25)21-14/h3-6H,1-2H3,(H2,21,22,24,25).
What are the key properties of 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one has a molecular weight of 401.90 g/mol, XLogP of 5.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is sourced from PubChem (CID 11211789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).