13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one

C16H13ClN2OS — CID 135459264

IUPAC13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
SMILESO=C1CN=C(c2ccc(Cl)cc2)c2c(sc3c2CCC3)N1
InChIInChI=1S/C16H13ClN2OS/c17-10-6-4-9(5-7-10)15-14-11-2-1-3-12(11)21-16(14)19-13(20)8-18-15/h4-7H,1-3,8H2,(H,19,20)
InChIKeySKRUHAOYXLUJSL-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.68
Rot. Bonds1

About 13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one

13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one (PubChem CID 135459264) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one.

Molecular Properties

Compound Name13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
PubChem CID135459264
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
SMILESO=C1CN=C(c2ccc(Cl)cc2)c2c(sc3c2CCC3)N1
InChIInChI=1S/C16H13ClN2OS/c17-10-6-4-9(5-7-10)15-14-11-2-1-3-12(11)21-16(14)19-13(20)8-18-15/h4-7H,1-3,8H2,(H,19,20)
InChIKeySKRUHAOYXLUJSL-UHFFFAOYSA-N
XLogP3.68
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 135459299
5-(4-chlorophenyl)-7-iodo-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 137277833
5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 137277832
5-(4-chlorophenyl)-7-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135483392
5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173764
7-chloro-6-nitro-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135624475
1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173752
N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide
CID 14857546
5-(4-bromophenyl)-9-thia-4,7-diazatricyclo[8.6.0.02,8]hexadeca-1(10),2(8),5-trien-3-one
CID 57341870
5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169696
13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170579
6,7-dichloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 24788422

Frequently Asked Questions

What is the IUPAC name of 13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The IUPAC name of 13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one (CID 135459264) is 13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one.
What is the SMILES notation for 13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The canonical SMILES for 13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one is O=C1CN=C(c2ccc(Cl)cc2)c2c(sc3c2CCC3)N1.
What is the InChIKey of 13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
The InChIKey is SKRUHAOYXLUJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-10-6-4-9(5-7-10)15-14-11-2-1-3-12(11)21-16(14)19-13(20)8-18-15/h4-7H,1-3,8H2,(H,19,20).
What are the key properties of 13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one?
13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one has a molecular weight of 316.81 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one is sourced from PubChem (CID 135459264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).