2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C24H17ClN4O2S2 — CID 59025830

IUPAC2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2ccc(C(=O)N3CCN4C(=O)c5ccncc5C34c3ccc(Cl)cc3)s2)cs1
InChIInChI=1S/C24H17ClN4O2S2/c1-14-27-19(13-32-14)20-6-7-21(33-20)23(31)29-11-10-28-22(30)17-8-9-26-12-18(17)24(28,29)15-2-4-16(25)5-3-15/h2-9,12-13H,10-11H2,1H3
InChIKeyGJSKAXUQECJVEP-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.04
Rot. Bonds3

About 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59025830) has the molecular formula C24H17ClN4O2S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59025830
Molecular FormulaC24H17ClN4O2S2
Molecular Weight493.01 g/mol
Exact Mass492.05
IUPAC Name2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2ccc(C(=O)N3CCN4C(=O)c5ccncc5C34c3ccc(Cl)cc3)s2)cs1
InChIInChI=1S/C24H17ClN4O2S2/c1-14-27-19(13-32-14)20-6-7-21(33-20)23(31)29-11-10-28-22(30)17-8-9-26-12-18(17)24(28,29)15-2-4-16(25)5-3-15/h2-9,12-13H,10-11H2,1H3
InChIKeyGJSKAXUQECJVEP-UHFFFAOYSA-N
XLogP5.04
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59025830) is 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is Cc1nc(-c2ccc(C(=O)N3CCN4C(=O)c5ccncc5C34c3ccc(Cl)cc3)s2)cs1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is GJSKAXUQECJVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O2S2/c1-14-27-19(13-32-14)20-6-7-21(33-20)23(31)29-11-10-28-22(30)17-8-9-26-12-18(17)24(28,29)15-2-4-16(25)5-3-15/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 493.01 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbonyl]-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 59025830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).