1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid

C13H16BrNO3S — CID 43341656

IUPAC1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1ccc(Br)s1
InChIInChI=1S/C13H16BrNO3S/c14-10-6-5-9(19-10)11(16)15-13(12(17)18)7-3-1-2-4-8-13/h5-6H,1-4,7-8H2,(H,15,16)(H,17,18)
InChIKeyRBAGUOJTYYIINZ-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.42
Rot. Bonds3

About 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid

1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 43341656) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID43341656
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1ccc(Br)s1
InChIInChI=1S/C13H16BrNO3S/c14-10-6-5-9(19-10)11(16)15-13(12(17)18)7-3-1-2-4-8-13/h5-6H,1-4,7-8H2,(H,15,16)(H,17,18)
InChIKeyRBAGUOJTYYIINZ-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-chlorothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43239137
1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43239155
2-[1-[(5-bromothiophene-2-carbonyl)amino]cyclobutyl]acetic acid
CID 79846619
5-bromo-N-(1-cyanocyclopentyl)thiophene-2-carboxamide
CID 55029231
1-[(5-chlorothiophene-2-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 65450610
1-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120515069
1-[(2-bromofuran-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106850899
5-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-carboxamide
CID 62527720
5-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]thiophene-2-carboxamide
CID 115364247
1-[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 56799138
1-(furan-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 43151397
1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 107986460

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 43341656) is 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)c1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is RBAGUOJTYYIINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-10-6-5-9(19-10)11(16)15-13(12(17)18)7-3-1-2-4-8-13/h5-6H,1-4,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43341656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).