2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid

C20H17N3O3S2 — CID 7109388

IUPAC2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid
SMILESCC1=NC(SCC(=O)O)=C(C#N)[C@@H](c2cccs2)C1C(=O)Nc1ccccc1
InChIInChI=1S/C20H17N3O3S2/c1-12-17(19(26)23-13-6-3-2-4-7-13)18(15-8-5-9-27-15)14(10-21)20(22-12)28-11-16(24)25/h2-9,17-18H,11H2,1H3,(H,23,26)(H,24,25)/t17?,18-/m0/s1
InChIKeyFZBFAIYQPITCRH-ZVAWYAOSSA-N
MW411.51 g/mol
LogP4.11
Rot. Bonds6

About 2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid

2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid (PubChem CID 7109388) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid
PubChem CID7109388
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid
SMILESCC1=NC(SCC(=O)O)=C(C#N)[C@@H](c2cccs2)C1C(=O)Nc1ccccc1
InChIInChI=1S/C20H17N3O3S2/c1-12-17(19(26)23-13-6-3-2-4-7-13)18(15-8-5-9-27-15)14(10-21)20(22-12)28-11-16(24)25/h2-9,17-18H,11H2,1H3,(H,23,26)(H,24,25)/t17?,18-/m0/s1
InChIKeyFZBFAIYQPITCRH-ZVAWYAOSSA-N
XLogP4.11
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxamide
CID 6998231
(4S)-3-acetyl-2-methyl-6-(3-methylbut-2-enylsulfanyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carbonitrile
CID 7458835
(4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide
CID 7154893
ethyl 5-cyano-2-methyl-6-prop-2-ynylsulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
CID 78444362
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide
CID 3827362
ethyl (4S)-5-cyano-2-methyl-6-[(5-oxo-1,2-dihydropyrazol-3-yl)methylsulfanyl]-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxylate
CID 7072290
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
3-cyano-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
CID 74723515
6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2835601
(4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1418653
(4S)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1391291
(4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1396967

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid (CID 7109388) is 2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid is CC1=NC(SCC(=O)O)=C(C#N)[C@@H](c2cccs2)C1C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid?
The InChIKey is FZBFAIYQPITCRH-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-12-17(19(26)23-13-6-3-2-4-7-13)18(15-8-5-9-27-15)14(10-21)20(22-12)28-11-16(24)25/h2-9,17-18H,11H2,1H3,(H,23,26)(H,24,25)/t17?,18-/m0/s1.
What are the key properties of 2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid?
2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid has a molecular weight of 411.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid is sourced from PubChem (CID 7109388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).