5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid

C17H21NO3S — CID 67475619

IUPAC5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
SMILESCCC(=O)N(c1cc(C2=CCCCC2)sc1C(=O)O)C1CC1
InChIInChI=1S/C17H21NO3S/c1-2-15(19)18(12-8-9-12)13-10-14(22-16(13)17(20)21)11-6-4-3-5-7-11/h6,10,12H,2-5,7-9H2,1H3,(H,20,21)
InChIKeyIEBSZXIRLRAGAZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.31
Rot. Bonds5

About 5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid

5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid (PubChem CID 67475619) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
PubChem CID67475619
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
SMILESCCC(=O)N(c1cc(C2=CCCCC2)sc1C(=O)O)C1CC1
InChIInChI=1S/C17H21NO3S/c1-2-15(19)18(12-8-9-12)13-10-14(22-16(13)17(20)21)11-6-4-3-5-7-11/h6,10,12H,2-5,7-9H2,1H3,(H,20,21)
InChIKeyIEBSZXIRLRAGAZ-UHFFFAOYSA-N
XLogP4.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(cyclohexen-1-yl)-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylic acid
CID 67475677
methyl 3-[(4-aminocyclohexyl)-propanoylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 70989006
5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
5-(cyclohexen-1-yl)-3-[(4-iminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324597
5-(cyclohexen-1-yl)-3-[(3-methylcyclobutanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 70989109
5-(cyclohexen-1-yl)-3-[[4-(ethoxyamino)cyclohex-3-en-1-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 91555265
5-(cyclohexen-1-yl)-3-[5-methyloctanoyl-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 71201753
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride
CID 71205462
3-[acetyl-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyloxy]cyclohexyl]amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid
CID 67475625
5-phenyl-3-[propanoyl(thian-4-yl)amino]thiophene-2-carboxylic acid
CID 71057513
5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324551
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-(3-oxo-2-azaspiro[4.5]decan-8-yl)amino]thiophene-2-carboxylic acid;ethane
CID 143324599

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid (CID 67475619) is 5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid is CCC(=O)N(c1cc(C2=CCCCC2)sc1C(=O)O)C1CC1.
What is the InChIKey of 5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is IEBSZXIRLRAGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-2-15(19)18(12-8-9-12)13-10-14(22-16(13)17(20)21)11-6-4-3-5-7-11/h6,10,12H,2-5,7-9H2,1H3,(H,20,21).
What are the key properties of 5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid?
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 319.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 67475619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).