3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid

C15H21NO3S — CID 63042020

IUPAC3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(CCCc1cccs1)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C15H21NO3S/c17-14(8-2-6-13-7-3-9-20-13)16-12-5-1-4-11(10-12)15(18)19/h3,7,9,11-12H,1-2,4-6,8,10H2,(H,16,17)(H,18,19)
InChIKeyNNSVYXHOTJVLSZ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.83
Rot. Bonds6

About 3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid

3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 63042020) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid
PubChem CID63042020
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(CCCc1cccs1)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C15H21NO3S/c17-14(8-2-6-13-7-3-9-20-13)16-12-5-1-4-11(10-12)15(18)19/h3,7,9,11-12H,1-2,4-6,8,10H2,(H,16,17)(H,18,19)
InChIKeyNNSVYXHOTJVLSZ-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid
CID 120677312
N-(oxan-4-yl)-4-thiophen-2-ylbutanamide
CID 70313728
N-[2-(hydroxymethyl)cyclopentyl]-4-thiophen-2-ylbutanamide
CID 103751345
N-[2-(cyclopropylamino)-2-oxoethyl]-4-thiophen-2-ylbutanamide
CID 18163646
4-(4-thiophen-2-ylbutanoylamino)oxolane-3-carboxylic acid
CID 66221199
N-[2-(chloromethyl)cyclohexyl]-4-thiophen-2-ylbutanamide
CID 106366998
N-(4-methylcyclohexyl)-3-thiophen-2-ylpropanamide
CID 78791745
N-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-thiophen-2-ylpropanamide
CID 110819982
1-cyclobutyl-3-thiophen-2-ylpropan-1-one
CID 64982146
N-(4-pyrazol-1-ylcyclohexyl)-4-thiophen-2-ylbutanamide
CID 175644633
3-[(2-amino-2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 115287229
N-cyclooctyl-2-thiophen-2-ylacetamide
CID 17256729

Frequently Asked Questions

What is the IUPAC name of 3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid (CID 63042020) is 3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid is O=C(CCCc1cccs1)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is NNSVYXHOTJVLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-14(8-2-6-13-7-3-9-20-13)16-12-5-1-4-11(10-12)15(18)19/h3,7,9,11-12H,1-2,4-6,8,10H2,(H,16,17)(H,18,19).
What are the key properties of 3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid?
3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 295.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).