2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid

C13H18N2O3S — CID 63627404

IUPAC2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCC1CCCN(C(=O)Nc2sccc2C(=O)O)CC1
InChIInChI=1S/C13H18N2O3S/c1-9-3-2-6-15(7-4-9)13(18)14-11-10(12(16)17)5-8-19-11/h5,8-9H,2-4,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyYZHLDFFKVXUZLX-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.10
Rot. Bonds2

About 2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid

2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 63627404) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID63627404
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCC1CCCN(C(=O)Nc2sccc2C(=O)O)CC1
InChIInChI=1S/C13H18N2O3S/c1-9-3-2-6-15(7-4-9)13(18)14-11-10(12(16)17)5-8-19-11/h5,8-9H,2-4,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyYZHLDFFKVXUZLX-UHFFFAOYSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)thiophene-3-carboxylic acid
CID 115560759
2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 112626687
2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 63114341
2-[(2-methylmorpholine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 63113580
3-[(4-methylpiperidine-1-carbonyl)amino]thiophene-2-carboxylic acid
CID 79159609
2-[(3-hydroxy-3-methylazetidine-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 107223804
4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
CID 63625124
2-[(2,2,6,6-tetramethylmorpholine-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 102744842
2-[[2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 63113917
2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]thiophene-3-carboxylic acid
CID 107457208
2-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114134
2-[(2,3,5-trimethylpiperidine-1-carbonyl)amino]thiophene-3-carboxylic acid
CID 114594297

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid (CID 63627404) is 2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid is CC1CCCN(C(=O)Nc2sccc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is YZHLDFFKVXUZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-9-3-2-6-15(7-4-9)13(18)14-11-10(12(16)17)5-8-19-11/h5,8-9H,2-4,6-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid?
2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylazepane-1-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63627404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).