4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid

C18H27NO3S — CID 120673032

IUPAC4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC)C(NC(=O)C1CCC(C(=O)O)CC1)c1cccs1
InChIInChI=1S/C18H27NO3S/c1-3-12(4-2)16(15-6-5-11-23-15)19-17(20)13-7-9-14(10-8-13)18(21)22/h5-6,11-14,16H,3-4,7-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHBPJRRUEYIXWGI-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.23
Rot. Bonds7

About 4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673032) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673032
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC)C(NC(=O)C1CCC(C(=O)O)CC1)c1cccs1
InChIInChI=1S/C18H27NO3S/c1-3-12(4-2)16(15-6-5-11-23-15)19-17(20)13-7-9-14(10-8-13)18(21)22/h5-6,11-14,16H,3-4,7-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHBPJRRUEYIXWGI-UHFFFAOYSA-N
XLogP4.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethyl-1-thiophen-2-ylbutyl)piperidine-3-carboxamide
CID 119300996
cis-(1S,3R)-3-(1-thiophen-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114091689
4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532736
N-(2-ethyl-1-thiophen-2-ylbutyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55904545
3-amino-N-(2-ethyl-1-thiophen-2-ylbutyl)propanamide
CID 119300986
2-amino-N-(2-ethyl-1-thiophen-2-ylbutyl)pentanamide;hydrochloride
CID 119300993
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-ethyl-1-thiophen-2-ylbutyl)acetamide
CID 119744636
4-amino-N-[(1R)-1-thiophen-2-ylethyl]cyclohexane-1-carboxamide
CID 81408620
3-amino-N-(2-ethyl-1-phenylbutyl)cyclopentane-1-carboxamide
CID 66007495
N-[(1R)-2-ethyl-1-thiophen-2-ylbutyl]-2-propan-2-ylsulfonylacetamide
CID 94635932
N-(2-ethyl-1-thiophen-2-ylbutyl)-2,6-dimethylpyridine-3-carboxamide
CID 55903262
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 79511809

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120673032) is 4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid is CCC(CC)C(NC(=O)C1CCC(C(=O)O)CC1)c1cccs1.
What is the InChIKey of 4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is HBPJRRUEYIXWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-3-12(4-2)16(15-6-5-11-23-15)19-17(20)13-7-9-14(10-8-13)18(21)22/h5-6,11-14,16H,3-4,7-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 337.49 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1-thiophen-2-ylbutyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).