3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid

C15H9ClN6O3S — CID 176980406

IUPAC3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid
SMILESN#Cc1c(SCc2nn[nH]n2)[nH]c(=O)c(Cl)c1-c1cccc(C(=O)O)c1
InChIInChI=1S/C15H9ClN6O3S/c16-12-11(7-2-1-3-8(4-7)15(24)25)9(5-17)14(18-13(12)23)26-6-10-19-21-22-20-10/h1-4H,6H2,(H,18,23)(H,24,25)(H,19,20,21,22)
InChIKeyNMPZEZOBUBOEGB-UHFFFAOYSA-N
MW388.80 g/mol
LogP2.07
Rot. Bonds5

About 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid

3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid (PubChem CID 176980406) has the molecular formula C15H9ClN6O3S and a molecular weight of 388.80 g/mol. Its IUPAC name is 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid
PubChem CID176980406
Molecular FormulaC15H9ClN6O3S
Molecular Weight388.80 g/mol
Exact Mass388.01
IUPAC Name3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid
SMILESN#Cc1c(SCc2nn[nH]n2)[nH]c(=O)c(Cl)c1-c1cccc(C(=O)O)c1
InChIInChI=1S/C15H9ClN6O3S/c16-12-11(7-2-1-3-8(4-7)15(24)25)9(5-17)14(18-13(12)23)26-6-10-19-21-22-20-10/h1-4H,6H2,(H,18,23)(H,24,25)(H,19,20,21,22)
InChIKeyNMPZEZOBUBOEGB-UHFFFAOYSA-N
XLogP2.07
TPSA148.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid with MolForge

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Related Compounds

4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980526
4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980514
N,N'-diamino-2-[[5-chloro-3-cyano-6-oxo-4-(3-phenylphenyl)-1H-pyridin-2-yl]sulfanyl]ethanimidamide
CID 176980408
6-oxo-4-(6-phenyl-3-pyridinyl)-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980505
4-benzyl-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 135188012
4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980246
3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135188024
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 169393283
4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid
CID 57457055
5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 162494526
3-[3-cyano-2-(2-methoxy-2-oxoethyl)sulfanyl-6-oxo-1H-pyridin-4-yl]benzoic acid
CID 176980575
6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980533

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid?
The IUPAC name of 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid (CID 176980406) is 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid.
What is the SMILES notation for 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid?
The canonical SMILES for 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid is N#Cc1c(SCc2nn[nH]n2)[nH]c(=O)c(Cl)c1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid?
The InChIKey is NMPZEZOBUBOEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN6O3S/c16-12-11(7-2-1-3-8(4-7)15(24)25)9(5-17)14(18-13(12)23)26-6-10-19-21-22-20-10/h1-4H,6H2,(H,18,23)(H,24,25)(H,19,20,21,22).
What are the key properties of 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid?
3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid has a molecular weight of 388.80 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-cyano-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridin-4-yl]benzoic acid is sourced from PubChem (CID 176980406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).