2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid

C15H19NO3S — CID 77058374

IUPAC2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid
SMILESO=C(O)CC1(NC(=O)C=Cc2cccs2)CCCCC1
InChIInChI=1S/C15H19NO3S/c17-13(7-6-12-5-4-10-20-12)16-15(11-14(18)19)8-2-1-3-9-15/h4-7,10H,1-3,8-9,11H2,(H,16,17)(H,18,19)
InChIKeyHJPAOHHELQUDGA-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.06
Rot. Bonds5

About 2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid

2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid (PubChem CID 77058374) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid
PubChem CID77058374
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid
SMILESO=C(O)CC1(NC(=O)C=Cc2cccs2)CCCCC1
InChIInChI=1S/C15H19NO3S/c17-13(7-6-12-5-4-10-20-12)16-15(11-14(18)19)8-2-1-3-9-15/h4-7,10H,1-3,8-9,11H2,(H,16,17)(H,18,19)
InChIKeyHJPAOHHELQUDGA-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-thiophen-2-ylprop-2-enamide
CID 76946061
(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 115362327
3-thiophen-2-yl-N-[(1-thiophen-2-ylcyclopentyl)methyl]prop-2-enamide
CID 71960903
2-[1-[3-(4-methylphenyl)prop-2-enoylamino]cyclopentyl]acetic acid
CID 77058445
2-[1-[3-(5-methylfuran-2-yl)prop-2-enoylamino]cyclopentyl]acetic acid
CID 77058333
(E)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 91817472
N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 111486609
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]cyclobutyl]acetic acid
CID 79845296
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
(E)-N-cyclopentyl-3-thiophen-2-ylprop-2-enamide
CID 2164351
(E)-N-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 110208296
2-[1-[(2-phenylacetyl)amino]cyclohexyl]acetic acid
CID 64671959

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid (CID 77058374) is 2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid is O=C(O)CC1(NC(=O)C=Cc2cccs2)CCCCC1.
What is the InChIKey of 2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid?
The InChIKey is HJPAOHHELQUDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-13(7-6-12-5-4-10-20-12)16-15(11-14(18)19)8-2-1-3-9-15/h4-7,10H,1-3,8-9,11H2,(H,16,17)(H,18,19).
What are the key properties of 2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid?
2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid has a molecular weight of 293.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 77058374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).