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

C19H17ClN2O5S — CID 110193554

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;dihydrate
SMILESCOc1cc(C(=O)O)nc2c1sc1nc(C)cc(-c3ccc(Cl)cc3)c12.O.O
InChIInChI=1S/C19H13ClN2O3S.2H2O/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);2*1H2
InChIKeySKPRGNHPEKVLMR-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.53
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;dihydrate

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 (PubChem CID 110193554) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 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;dihydrate.

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;dihydrate
PubChem CID110193554
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
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;dihydrate
SMILESCOc1cc(C(=O)O)nc2c1sc1nc(C)cc(-c3ccc(Cl)cc3)c12.O.O
InChIInChI=1S/C19H13ClN2O3S.2H2O/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);2*1H2
InChIKeySKPRGNHPEKVLMR-UHFFFAOYSA-N
XLogP3.53
TPSA135.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.53
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;dihydrate 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
CID 110193555
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;dihydrate?
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;dihydrate (CID 110193554) 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;dihydrate.
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;dihydrate?
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;dihydrate is COc1cc(C(=O)O)nc2c1sc1nc(C)cc(-c3ccc(Cl)cc3)c12.O.O.
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;dihydrate?
The InChIKey is SKPRGNHPEKVLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S.2H2O/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);2*1H2.
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;dihydrate?
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 has a molecular weight of 420.87 g/mol, XLogP of 3.53, 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;dihydrate is sourced from PubChem (CID 110193554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).