8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one

C21H16ClN5OS — CID 137250235

IUPAC8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc(Cl)c1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C21H16ClN5OS/c1-11-15-16(12-6-5-7-13(22)10-12)17-18(24-21(29)25-20(17)28)23-19(15)27(26-11)14-8-3-2-4-9-14/h2-10,16H,1H3,(H3,23,24,25,28,29)
InChIKeyFNXQJPIYRRLSJJ-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.82
Rot. Bonds2

About 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one

8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one (PubChem CID 137250235) has the molecular formula C21H16ClN5OS and a molecular weight of 421.91 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one.

Molecular Properties

Compound Name8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one
PubChem CID137250235
Molecular FormulaC21H16ClN5OS
Molecular Weight421.91 g/mol
Exact Mass421.08
IUPAC Name8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc(Cl)c1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C21H16ClN5OS/c1-11-15-16(12-6-5-7-13(22)10-12)17-18(24-21(29)25-20(17)28)23-19(15)27(26-11)14-8-3-2-4-9-14/h2-10,16H,1H3,(H3,23,24,25,28,29)
InChIKeyFNXQJPIYRRLSJJ-UHFFFAOYSA-N
XLogP4.82
TPSA78.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one with MolForge

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Related Compounds

11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione
CID 139030793
(4R)-4-(3-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807386
(4R)-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807384
3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
4-(3-bromophenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823676
4-(3-methoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823580
3-methyl-4-(3-nitrophenyl)-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 5173326
(4S)-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135594490
3-methyl-4-(3-nitrophenyl)-1-phenyl-4,9-dihydropyrazolo[5,4-b][1,8]naphthyridine
CID 137250297
3,4-dimethyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 155424536
(4S)-3-methyl-1-phenyl-4-pyridin-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135906159
(4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916950

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one?
The IUPAC name of 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one (CID 137250235) is 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one.
What is the SMILES notation for 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one?
The canonical SMILES for 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one is Cc1nn(-c2ccccc2)c2c1C(c1cccc(Cl)c1)c1c([nH]c(=S)[nH]c1=O)N2.
What is the InChIKey of 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one?
The InChIKey is FNXQJPIYRRLSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5OS/c1-11-15-16(12-6-5-7-13(22)10-12)17-18(24-21(29)25-20(17)28)23-19(15)27(26-11)14-8-3-2-4-9-14/h2-10,16H,1H3,(H3,23,24,25,28,29).
What are the key properties of 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one?
8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one has a molecular weight of 421.91 g/mol, XLogP of 4.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one is sourced from PubChem (CID 137250235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).