5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid

C17H17NO3S — CID 119184883

IUPAC5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1C(NC(=O)c1ccc(C(=O)O)s1)C1CC1
InChIInChI=1S/C17H17NO3S/c1-10-4-2-3-5-12(10)15(11-6-7-11)18-16(19)13-8-9-14(22-13)17(20)21/h2-5,8-9,11,15H,6-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyXSQROIOUBWAHHN-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.64
Rot. Bonds5

About 5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid

5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 119184883) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID119184883
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1C(NC(=O)c1ccc(C(=O)O)s1)C1CC1
InChIInChI=1S/C17H17NO3S/c1-10-4-2-3-5-12(10)15(11-6-7-11)18-16(19)13-8-9-14(22-13)17(20)21/h2-5,8-9,11,15H,6-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyXSQROIOUBWAHHN-UHFFFAOYSA-N
XLogP3.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[(S)-cyclopropyl-(2-methylphenyl)methyl]thiophene-2,4-dicarboxamide
CID 95979886
4-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 119184880
4-[[cyclopropyl-(2-methylphenyl)methyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122001950
5-chloro-N-[1-(2-methylphenyl)ethyl]thiophene-2-carboxamide
CID 47097917
1-cyclopropyl-N-methyl-1-(2-methylphenyl)methanamine
CID 60819765
N-[cyclopropyl(phenyl)methyl]-2-methylbenzamide
CID 51295877
(2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(2-methylphenyl)methyl]oxolane-2-carboxamide
CID 120793016
3-(2-amino-2-oxoethyl)-N-[cyclopropyl-(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 71865685
(3R)-3-(2-amino-2-oxoethyl)-N-[(S)-cyclopropyl-(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 97007462
5-chloro-N-[phenyl(piperidin-4-yl)methyl]thiophene-2-carboxamide
CID 137372987
4-[methylamino-(2-methylphenyl)methyl]cyclohexan-1-amine
CID 116952308
5-(phenylcarbamoyl)thiophene-2-carboxylic acid
CID 43414375

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid (CID 119184883) is 5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid is Cc1ccccc1C(NC(=O)c1ccc(C(=O)O)s1)C1CC1.
What is the InChIKey of 5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is XSQROIOUBWAHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-10-4-2-3-5-12(10)15(11-6-7-11)18-16(19)13-8-9-14(22-13)17(20)21/h2-5,8-9,11,15H,6-7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid?
5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl-(2-methylphenyl)methyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119184883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).