2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C16H20N2O3S — CID 2862650

IUPAC2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C#N
InChIInChI=1S/C16H20N2O3S/c1-3-10-9(2)22-15(13(10)8-17)18-14(19)11-6-4-5-7-12(11)16(20)21/h11-12H,3-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNELBBNFHJUDEQE-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.32
Rot. Bonds4

About 2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 2862650) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID2862650
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C#N
InChIInChI=1S/C16H20N2O3S/c1-3-10-9(2)22-15(13(10)8-17)18-14(19)11-6-4-5-7-12(11)16(20)21/h11-12H,3-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNELBBNFHJUDEQE-UHFFFAOYSA-N
XLogP3.32
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 2887106
3-[(3-Cyano-4,5-dimethylthiophen-2-yl)carbamoyl]propanoic acid
CID 785020
4-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]-4-oxobutanoic acid
CID 601254
2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 3149155
2-[(3-Carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3797905
4-Chloro-6-[(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2920918
4-chloro-6-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2921960
4-Chloro-6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2922102
4-Chloro-6-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3149154
6-[(3-Cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3658937
6-[(3-Cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4284571
6-[(6-Tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4601136

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 2862650) is 2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C#N.
What is the InChIKey of 2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NELBBNFHJUDEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-10-9(2)22-15(13(10)8-17)18-14(19)11-6-4-5-7-12(11)16(20)21/h11-12H,3-7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2862650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).