3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid

C21H14ClN5O3S2 — CID 23772514

IUPAC3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid
SMILESCC(Sc1nc(N)c(C#N)c(-c2cccs2)c1C#N)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C21H14ClN5O3S2/c1-10(19(28)26-15-7-11(21(29)30)4-5-14(15)22)32-20-13(9-24)17(16-3-2-6-31-16)12(8-23)18(25)27-20/h2-7,10H,1H3,(H2,25,27)(H,26,28)(H,29,30)
InChIKeyATGCPKAHHQPGJM-UHFFFAOYSA-N
MW483.96 g/mol
LogP4.61
Rot. Bonds6

About 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid

3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid (PubChem CID 23772514) has the molecular formula C21H14ClN5O3S2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid
PubChem CID23772514
Molecular FormulaC21H14ClN5O3S2
Molecular Weight483.96 g/mol
Exact Mass483.02
IUPAC Name3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid
SMILESCC(Sc1nc(N)c(C#N)c(-c2cccs2)c1C#N)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C21H14ClN5O3S2/c1-10(19(28)26-15-7-11(21(29)30)4-5-14(15)22)32-20-13(9-24)17(16-3-2-6-31-16)12(8-23)18(25)27-20/h2-7,10H,1H3,(H2,25,27)(H,26,28)(H,29,30)
InChIKeyATGCPKAHHQPGJM-UHFFFAOYSA-N
XLogP4.61
TPSA152.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid
CID 23743386
3-[2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoylamino]-4-chlorobenzoic acid
CID 23830312
3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid
CID 23970606
2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(2,3-dimethylphenyl)butanamide
CID 23858605
(2S)-2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 8940644
4-chloro-3-[2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23858840
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23942614
4-[2-amino-3,5-dicyano-6-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295530
2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-methyl-2-pyridinyl)butanamide
CID 23743206
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)propanamide
CID 23858814
4-[2-amino-6-[2-(5-carboxy-2-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296205
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2592882

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid (CID 23772514) is 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid is CC(Sc1nc(N)c(C#N)c(-c2cccs2)c1C#N)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid?
The InChIKey is ATGCPKAHHQPGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O3S2/c1-10(19(28)26-15-7-11(21(29)30)4-5-14(15)22)32-20-13(9-24)17(16-3-2-6-31-16)12(8-23)18(25)27-20/h2-7,10H,1H3,(H2,25,27)(H,26,28)(H,29,30).
What are the key properties of 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid?
3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid has a molecular weight of 483.96 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 23772514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).