(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid

C19H17ClN4O2S — CID 163298890

IUPAC(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid
SMILESCc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@@H](C(=O)O)C3
InChIInChI=1S/C19H17ClN4O2S/c1-9-22-23-15-8-21-17(11-4-2-3-5-13(11)20)16-12-6-10(19(25)26)7-14(12)27-18(16)24(9)15/h2-5,10,17,21H,6-8H2,1H3,(H,25,26)/t10-,17+/m1/s1
InChIKeyULVAJIIKKSIPHA-QGHHPUGFSA-N
MW400.89 g/mol
LogP3.28
Rot. Bonds2

About (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid

(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid (PubChem CID 163298890) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid.

Molecular Properties

Compound Name(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid
PubChem CID163298890
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid
SMILESCc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@@H](C(=O)O)C3
InChIInChI=1S/C19H17ClN4O2S/c1-9-22-23-15-8-21-17(11-4-2-3-5-13(11)20)16-12-6-10(19(25)26)7-14(12)27-18(16)24(9)15/h2-5,10,17,21H,6-8H2,1H3,(H,25,26)/t10-,17+/m1/s1
InChIKeyULVAJIIKKSIPHA-QGHHPUGFSA-N
XLogP3.28
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid with MolForge

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Related Compounds

(9R,13S)-N-(1-bicyclo[1.1.1]pentanyl)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298941
(9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298786
(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 164607717
(9S,13S)-9-(2-chlorophenyl)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298798
[(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
CID 164607722
[3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
CID 164969743
[3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
CID 163298854
9-(2-fluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylic acid
CID 163298807
methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
CID 14071270
methyl 9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxylate
CID 168814204
acetic acid;6-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;ethane
CID 144853472
7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 18917646

Frequently Asked Questions

What is the IUPAC name of (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid?
The IUPAC name of (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid (CID 163298890) is (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid.
What is the SMILES notation for (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid?
The canonical SMILES for (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid is Cc1nnc2n1-c1sc3c(c1[C@H](c1ccccc1Cl)NC2)C[C@@H](C(=O)O)C3.
What is the InChIKey of (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid?
The InChIKey is ULVAJIIKKSIPHA-QGHHPUGFSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-9-22-23-15-8-21-17(11-4-2-3-5-13(11)20)16-12-6-10(19(25)26)7-14(12)27-18(16)24(9)15/h2-5,10,17,21H,6-8H2,1H3,(H,25,26)/t10-,17+/m1/s1.
What are the key properties of (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid?
(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid has a molecular weight of 400.89 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid is sourced from PubChem (CID 163298890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).