2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid

C25H18N2O3S2 — CID 2962037

IUPAC2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESCOc1ccc(-c2cc(-c3cccs3)nc(SC(C(=O)O)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C25H18N2O3S2/c1-30-18-11-9-16(10-12-18)19-14-21(22-8-5-13-31-22)27-24(20(19)15-26)32-23(25(28)29)17-6-3-2-4-7-17/h2-14,23H,1H3,(H,28,29)
InChIKeyFMPHCYCAGGIJDZ-UHFFFAOYSA-N
MW458.56 g/mol
LogP6.28
Rot. Bonds7

About 2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid

2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 2962037) has the molecular formula C25H18N2O3S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID2962037
Molecular FormulaC25H18N2O3S2
Molecular Weight458.56 g/mol
Exact Mass458.08
IUPAC Name2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESCOc1ccc(-c2cc(-c3cccs3)nc(SC(C(=O)O)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C25H18N2O3S2/c1-30-18-11-9-16(10-12-18)19-14-21(22-8-5-13-31-22)27-24(20(19)15-26)32-23(25(28)29)17-6-3-2-4-7-17/h2-14,23H,1H3,(H,28,29)
InChIKeyFMPHCYCAGGIJDZ-UHFFFAOYSA-N
XLogP6.28
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[[3-cyano-4-(4-methylphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-N-hydroxy-2-phenylacetamide
CID 123877346
2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 5120722
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270237
4-[4-(3-cyano-2-methoxy-6-thiophen-2-yl-4-pyridinyl)phenyl]-2-methoxy-6-thiophen-2-ylpyridine-3-carbonitrile
CID 14950544
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate
CID 3960465
2-[(3-cyano-4-methyl-6-phenyl-2-pyridinyl)sulfanyl]-2-phenylacetic acid
CID 143568493
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(4-methoxyphenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 1284159
2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269903
2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 6984680
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
propan-2-yl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 5120735

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 2962037) is 2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid is COc1ccc(-c2cc(-c3cccs3)nc(SC(C(=O)O)c3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is FMPHCYCAGGIJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S2/c1-30-18-11-9-16(10-12-18)19-14-21(22-8-5-13-31-22)27-24(20(19)15-26)32-23(25(28)29)17-6-3-2-4-7-17/h2-14,23H,1H3,(H,28,29).
What are the key properties of 2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 458.56 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 2962037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).