1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid

C15H22N2O3S — CID 106005540

IUPAC1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
SMILESCCc1ccc(CNC(=O)N2CCCCCC2C(=O)O)s1
InChIInChI=1S/C15H22N2O3S/c1-2-11-7-8-12(21-11)10-16-15(20)17-9-5-3-4-6-13(17)14(18)19/h7-8,13H,2-6,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyMXDYWVHQVPFERC-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.85
Rot. Bonds4

About 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid

1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid (PubChem CID 106005540) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
PubChem CID106005540
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
SMILESCCc1ccc(CNC(=O)N2CCCCCC2C(=O)O)s1
InChIInChI=1S/C15H22N2O3S/c1-2-11-7-8-12(21-11)10-16-15(20)17-9-5-3-4-6-13(17)14(18)19/h7-8,13H,2-6,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyMXDYWVHQVPFERC-UHFFFAOYSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-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

(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922682
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 106005646
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid
CID 106005643
(2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106005542
1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 82873458
1-[(2-ethylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64695971
1-(1,2-oxazol-3-ylmethylcarbamoyl)piperidine-2-carboxylic acid
CID 81178491
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid
CID 64563323
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 106005669
1-(2,2-dimethylpropanoyl)-N-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 51085674
1-[(3-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61204446

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid (CID 106005540) is 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid is CCc1ccc(CNC(=O)N2CCCCCC2C(=O)O)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid?
The InChIKey is MXDYWVHQVPFERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-11-7-8-12(21-11)10-16-15(20)17-9-5-3-4-6-13(17)14(18)19/h7-8,13H,2-6,9-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid?
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 106005540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).