4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid

C17H16N2O3S2 — CID 68524574

IUPAC4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(-c2ccc(C(=O)NC(C)C)cc2)c1C#N
InChIInChI=1S/C17H16N2O3S2/c1-9(2)19-15(20)11-6-4-10(5-7-11)13-12(8-18)17(23-3)24-14(13)16(21)22/h4-7,9H,1-3H3,(H,19,20)(H,21,22)
InChIKeyUYGHNOPEEDXIPH-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.85
Rot. Bonds5

About 4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid

4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 68524574) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
PubChem CID68524574
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid
SMILESCSc1sc(C(=O)O)c(-c2ccc(C(=O)NC(C)C)cc2)c1C#N
InChIInChI=1S/C17H16N2O3S2/c1-9(2)19-15(20)11-6-4-10(5-7-11)13-12(8-18)17(23-3)24-14(13)16(21)22/h4-7,9H,1-3H3,(H,19,20)(H,21,22)
InChIKeyUYGHNOPEEDXIPH-UHFFFAOYSA-N
XLogP3.85
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
CID 626225
4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid
CID 58873070
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
CID 68524429
methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
CID 2819151
5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
CID 54763675
3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid
CID 118137970
N-propan-2-yl-4-pyridin-4-ylbenzamide
CID 18337148
ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892
5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile
CID 14119765
4-chloro-N-propan-2-ylbenzamide
CID 24045
5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032896
3,6-diamino-N-butan-2-yl-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830075

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid (CID 68524574) is 4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid is CSc1sc(C(=O)O)c(-c2ccc(C(=O)NC(C)C)cc2)c1C#N.
What is the InChIKey of 4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is UYGHNOPEEDXIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-9(2)19-15(20)11-6-4-10(5-7-11)13-12(8-18)17(23-3)24-14(13)16(21)22/h4-7,9H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 360.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-methylsulfanyl-3-[4-(propan-2-ylcarbamoyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68524574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).