1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

C15H20ClNO3S — CID 103400251

IUPAC1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1csc(C(=O)NCC2(C(=O)O)CCC(C)CC2)c1Cl
InChIInChI=1S/C15H20ClNO3S/c1-9-3-5-15(6-4-9,14(19)20)8-17-13(18)12-11(16)10(2)7-21-12/h7,9H,3-6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXETNVQURWMGRJD-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.72
Rot. Bonds4

About 1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 103400251) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID103400251
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1csc(C(=O)NCC2(C(=O)O)CCC(C)CC2)c1Cl
InChIInChI=1S/C15H20ClNO3S/c1-9-3-5-15(6-4-9,14(19)20)8-17-13(18)12-11(16)10(2)7-21-12/h7,9H,3-6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXETNVQURWMGRJD-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylthiophene-2-carboxamide
CID 103403171
4-methyl-1-[[(4-methylthiophene-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440888
1-[[(2-chlorobenzoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440820
1-[[(5-iodothiophene-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440842
1-[[(4-chloro-1H-pyrrole-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440865
1-[[(4-chloropyridine-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440851
4-methyl-1-[[(4-methyl-1,2-oxazole-5-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115440980
3-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 80642461
4-methyl-1-[(1,2,5-thiadiazole-3-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 113310364
1-[[(2,5-dimethylpyrazole-3-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115440961
3-chloro-N-[1-(hydroxymethyl)cyclopentyl]-4-methylthiophene-2-carboxamide
CID 103403125
4-methyl-1-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113310399

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 103400251) is 1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is Cc1csc(C(=O)NCC2(C(=O)O)CCC(C)CC2)c1Cl.
What is the InChIKey of 1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is XETNVQURWMGRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-9-3-5-15(6-4-9,14(19)20)8-17-13(18)12-11(16)10(2)7-21-12/h7,9H,3-6,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 329.85 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-chloro-4-methylthiophene-2-carbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 103400251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).