13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid

C19H13ClN2O3S — CID 110193555

IUPAC13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid
SMILESCOc1cc(C(=O)O)nc2c1sc1nc(C)cc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C19H13ClN2O3S/c1-9-7-12(10-3-5-11(20)6-4-10)15-16-17(26-18(15)21-9)14(25-2)8-13(22-16)19(23)24/h3-8H,1-2H3,(H,23,24)
InChIKeyOJNHNRXWTOGKCK-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.18
Rot. Bonds3

About 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid

13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid (PubChem CID 110193555) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid
PubChem CID110193555
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC Name13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid
SMILESCOc1cc(C(=O)O)nc2c1sc1nc(C)cc(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C19H13ClN2O3S/c1-9-7-12(10-3-5-11(20)6-4-10)15-16-17(26-18(15)21-9)14(25-2)8-13(22-16)19(23)24/h3-8H,1-2H3,(H,23,24)
InChIKeyOJNHNRXWTOGKCK-UHFFFAOYSA-N
XLogP5.18
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid with MolForge

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Related Compounds

13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid;dihydrate
CID 110193554
methyl 11,13-bis(4-chlorophenyl)-6-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylate
CID 110193716
3-amino-4-(4-chlorophenyl)-6-methylthieno[2,3-b]pyridine-2-carbohydrazide
CID 10640367
8-fluoro-4-methoxy-5-methylquinoline-2-carboxylic acid
CID 102941896
8-chloro-5-fluoro-4-methoxyquinoline-2-carboxylic acid
CID 107531464
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide
CID 50807210
4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine
CID 110193590
7-chloro-4-methoxy-8-methylquinoline-2-carboxylic acid
CID 102941914
[3-amino-4-(4-chlorophenyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone
CID 144756244
3-amino-4,6-bis(4-chlorophenyl)-N-(2-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3132346
11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one
CID 135454104
4-(4-fluorophenyl)-6-methyl-3-(propan-2-ylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid
CID 110193583

Frequently Asked Questions

What is the IUPAC name of 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid?
The IUPAC name of 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid (CID 110193555) is 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid.
What is the SMILES notation for 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid?
The canonical SMILES for 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid is COc1cc(C(=O)O)nc2c1sc1nc(C)cc(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid?
The InChIKey is OJNHNRXWTOGKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c1-9-7-12(10-3-5-11(20)6-4-10)15-16-17(26-18(15)21-9)14(25-2)8-13(22-16)19(23)24/h3-8H,1-2H3,(H,23,24).
What are the key properties of 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid?
13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid has a molecular weight of 384.84 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid is sourced from PubChem (CID 110193555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).