7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one

C18H15ClN4OS2 — CID 4976733

IUPAC7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
SMILESCC1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c2n[nH]c(=S)n32)C1
InChIInChI=1S/C18H15ClN4OS2/c1-9-2-7-12-13(8-9)26-16-14(12)15(24)22(11-5-3-10(19)4-6-11)17-20-21-18(25)23(16)17/h3-6,9H,2,7-8H2,1H3,(H,21,25)
InChIKeyKSIFIYGGIMWOFW-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.54
Rot. Bonds1

About 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one

7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one (PubChem CID 4976733) has the molecular formula C18H15ClN4OS2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
PubChem CID4976733
Molecular FormulaC18H15ClN4OS2
Molecular Weight402.93 g/mol
Exact Mass402.04
IUPAC Name7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
SMILESCC1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c2n[nH]c(=S)n32)C1
InChIInChI=1S/C18H15ClN4OS2/c1-9-2-7-12-13(8-9)26-16-14(12)15(24)22(11-5-3-10(19)4-6-11)17-20-21-18(25)23(16)17/h3-6,9H,2,7-8H2,1H3,(H,21,25)
InChIKeyKSIFIYGGIMWOFW-UHFFFAOYSA-N
XLogP4.54
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one with MolForge

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Related Compounds

(13R)-13-tert-butyl-7-(4-methylphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
CID 1387105
7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
CID 2029754
(12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2041413
3-ethylsulfanyl-13-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3560530
(7R)-3-(4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27518672
3-(4-chlorophenyl)-7-methyl-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4593278
3-[(3,4-dichlorophenyl)methylsulfanyl]-13-methyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3821503
13-methyl-7-phenyl-3-prop-2-enylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3780655
3-amino-7-(4-chlorophenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 44512694
3-(4-chlorophenyl)-7-methyl-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4214054
15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,8,10,13(18)-pentaene-3-thione
CID 3761086
(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733639

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The IUPAC name of 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one (CID 4976733) is 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one.
What is the SMILES notation for 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The canonical SMILES for 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one is CC1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c2n[nH]c(=S)n32)C1.
What is the InChIKey of 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The InChIKey is KSIFIYGGIMWOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS2/c1-9-2-7-12-13(8-9)26-16-14(12)15(24)22(11-5-3-10(19)4-6-11)17-20-21-18(25)23(16)17/h3-6,9H,2,7-8H2,1H3,(H,21,25).
What are the key properties of 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one has a molecular weight of 402.93 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one is sourced from PubChem (CID 4976733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).