7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C18H16ClN5OS — CID 2015289

IUPAC7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1nnc2n(-c3cccc(Cl)c3)c(=O)c3c4c(sc3n12)CN(C)CC4
InChIInChI=1S/C18H16ClN5OS/c1-10-20-21-18-23(10)17-15(13-6-7-22(2)9-14(13)26-17)16(25)24(18)12-5-3-4-11(19)8-12/h3-5,8H,6-7,9H2,1-2H3
InChIKeyFQYGYWWWWGPEHF-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.04
Rot. Bonds1

About 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 2015289) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID2015289
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC Name7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1nnc2n(-c3cccc(Cl)c3)c(=O)c3c4c(sc3n12)CN(C)CC4
InChIInChI=1S/C18H16ClN5OS/c1-10-20-21-18-23(10)17-15(13-6-7-22(2)9-14(13)26-17)16(25)24(18)12-5-3-4-11(19)8-12/h3-5,8H,6-7,9H2,1-2H3
InChIKeyFQYGYWWWWGPEHF-UHFFFAOYSA-N
XLogP3.04
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Related Compounds

3-benzylsulfanyl-7-(3-chlorophenyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2012673
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
7-(3-chlorophenyl)-13-methyl-3-(2-phenoxyethylsulfanyl)-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3965730
3-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 658598
2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide
CID 2044412
7-(4-chlorophenyl)-3-(2-methoxyethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2025472
4-(3-chlorophenyl)-11-methyl-5-piperidin-1-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3996058
7-(3-chlorophenyl)-3-ethyl-13-methyl-16-thia-2,4,5,7-tetraza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2015143
5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4320097
7-(4-chlorophenyl)-3-(1,3-dioxolan-2-ylmethylsulfanyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3787585
ethyl 2-[[7-(4-chlorophenyl)-13-methyl-8-oxo-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-3-oxobutanoate
CID 3813008
5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2012002

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 2015289) is 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is Cc1nnc2n(-c3cccc(Cl)c3)c(=O)c3c4c(sc3n12)CN(C)CC4.
What is the InChIKey of 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is FQYGYWWWWGPEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c1-10-20-21-18-23(10)17-15(13-6-7-22(2)9-14(13)26-17)16(25)24(18)12-5-3-4-11(19)8-12/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 385.88 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 2015289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).