3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid

C13H14ClNO3S — CID 77110069

IUPAC3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)s1)NC1CCC(C(=O)O)C1
InChIInChI=1S/C13H14ClNO3S/c14-11-5-3-10(19-11)4-6-12(16)15-9-2-1-8(7-9)13(17)18/h3-6,8-9H,1-2,7H2,(H,15,16)(H,17,18)
InChIKeyLLOTWBFXIDCXIV-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.78
Rot. Bonds4

About 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid

3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid (PubChem CID 77110069) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
PubChem CID77110069
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)s1)NC1CCC(C(=O)O)C1
InChIInChI=1S/C13H14ClNO3S/c14-11-5-3-10(19-11)4-6-12(16)15-9-2-1-8(7-9)13(17)18/h3-6,8-9H,1-2,7H2,(H,15,16)(H,17,18)
InChIKeyLLOTWBFXIDCXIV-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.78
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

3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid
CID 77110063
3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110070
3-[3-(4-hydroxyphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110079
3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77109183
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 60809194
3-[3-(5-bromofuran-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110036
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 43355906
N-cyclopentyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 78909471
(E)-3-(2,6-dichlorophenyl)-N-(3-methylcyclopentyl)prop-2-enamide
CID 114549744
(E)-3-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43394522
(E)-N-cycloheptyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427568
(3R,6R)-1-[(Z)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100841603

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid (CID 77110069) is 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid is O=C(C=Cc1ccc(Cl)s1)NC1CCC(C(=O)O)C1.
What is the InChIKey of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is LLOTWBFXIDCXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c14-11-5-3-10(19-11)4-6-12(16)15-9-2-1-8(7-9)13(17)18/h3-6,8-9H,1-2,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 299.78 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 77110069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).