5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate

C16H13ClNO2S2- — CID 7032896

IUPAC5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
SMILESCC[C@H](C)Sc1sc(C(=O)[O-])c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H14ClNO2S2/c1-3-9(2)21-16-12(8-18)13(14(22-16)15(19)20)10-4-6-11(17)7-5-10/h4-7,9H,3H2,1-2H3,(H,19,20)/p-1/t9-/m0/s1
InChIKeyIZXSEAJSPXOFLR-VIFPVBQESA-M
MW350.87 g/mol
LogP4.19
Rot. Bonds5

About 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate

5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate (PubChem CID 7032896) has the molecular formula C16H13ClNO2S2- and a molecular weight of 350.87 g/mol. Its IUPAC name is 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Name5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
PubChem CID7032896
Molecular FormulaC16H13ClNO2S2-
Molecular Weight350.87 g/mol
Exact Mass350.01
IUPAC Name5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
SMILESCC[C@H](C)Sc1sc(C(=O)[O-])c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H14ClNO2S2/c1-3-9(2)21-16-12(8-18)13(14(22-16)15(19)20)10-4-6-11(17)7-5-10/h4-7,9H,3H2,1-2H3,(H,19,20)/p-1/t9-/m0/s1
InChIKeyIZXSEAJSPXOFLR-VIFPVBQESA-M
XLogP4.19
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892
[3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate
CID 118138031
5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 54763675
ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate
CID 90667629
3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid
CID 118137970
5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile
CID 14119765
4-cyano-3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
CID 626225
N-[4-(4-chlorophenyl)-3,5-dicyanothiophen-2-yl]acetamide
CID 54771397
4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 68524574
5-acetyl-2-[2-(diethylamino)ethylsulfanyl]-4-phenylthiophene-3-carbonitrile
CID 14119774
2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58739701
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
CID 68524429

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate?
The IUPAC name of 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate (CID 7032896) is 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate?
The canonical SMILES for 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate is CC[C@H](C)Sc1sc(C(=O)[O-])c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate?
The InChIKey is IZXSEAJSPXOFLR-VIFPVBQESA-M. The full InChI is InChI=1S/C16H14ClNO2S2/c1-3-9(2)21-16-12(8-18)13(14(22-16)15(19)20)10-4-6-11(17)7-5-10/h4-7,9H,3H2,1-2H3,(H,19,20)/p-1/t9-/m0/s1.
What are the key properties of 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate?
5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate has a molecular weight of 350.87 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 7032896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).