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

C21H15N5O3S2 — CID 23970606

IUPAC3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1nc(N)c(C#N)c(-c2ccsc2)c1C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H15N5O3S2/c1-11(19(27)25-14-4-2-3-12(7-14)21(28)29)31-20-16(9-23)17(13-5-6-30-10-13)15(8-22)18(24)26-20/h2-7,10-11H,1H3,(H2,24,26)(H,25,27)(H,28,29)
InChIKeyZPHSATOBIDPJDF-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.95
Rot. Bonds6

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

3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid (PubChem CID 23970606) has the molecular formula C21H15N5O3S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid
PubChem CID23970606
Molecular FormulaC21H15N5O3S2
Molecular Weight449.52 g/mol
Exact Mass449.06
IUPAC Name3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1nc(N)c(C#N)c(-c2ccsc2)c1C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H15N5O3S2/c1-11(19(27)25-14-4-2-3-12(7-14)21(28)29)31-20-16(9-23)17(13-5-6-30-10-13)15(8-22)18(24)26-20/h2-7,10-11H,1H3,(H2,24,26)(H,25,27)(H,28,29)
InChIKeyZPHSATOBIDPJDF-UHFFFAOYSA-N
XLogP3.95
TPSA152.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

3-[2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4-chlorobenzoic acid
CID 23772514
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 23970568
3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid
CID 23743386
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 23942614
2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 23942481
2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide
CID 23743163
2-amino-6-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
CID 55369002
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)propanamide
CID 23858814
3-[2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoylamino]benzoic acid
CID 23998412
3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23801727
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)butanamide
CID 23942432
(2R)-2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8940726

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid (CID 23970606) is 3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid is CC(Sc1nc(N)c(C#N)c(-c2ccsc2)c1C#N)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid?
The InChIKey is ZPHSATOBIDPJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S2/c1-11(19(27)25-14-4-2-3-12(7-14)21(28)29)31-20-16(9-23)17(13-5-6-30-10-13)15(8-22)18(24)26-20/h2-7,10-11H,1H3,(H2,24,26)(H,25,27)(H,28,29).
What are the key properties of 3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid?
3-[2-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid has a molecular weight of 449.52 g/mol, XLogP of 3.95, 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-3-yl-2-pyridinyl)sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23970606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).