2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid

C14H16ClNO3S — CID 60827113

IUPAC2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid
SMILESO=C(O)CN(C(=O)/C=C/c1ccc(Cl)s1)C1CCCC1
InChIInChI=1S/C14H16ClNO3S/c15-12-7-5-11(20-12)6-8-13(17)16(9-14(18)19)10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H,18,19)/b8-6+
InChIKeyJJGSNDCBYSSMOD-SOFGYWHQSA-N
MW313.81 g/mol
LogP3.27
Rot. Bonds5

About 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid

2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid (PubChem CID 60827113) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid
PubChem CID60827113
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid
SMILESO=C(O)CN(C(=O)/C=C/c1ccc(Cl)s1)C1CCCC1
InChIInChI=1S/C14H16ClNO3S/c15-12-7-5-11(20-12)6-8-13(17)16(9-14(18)19)10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H,18,19)/b8-6+
InChIKeyJJGSNDCBYSSMOD-SOFGYWHQSA-N
XLogP3.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid
CID 54946119
2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 79266481
2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid
CID 76882179
2-[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetic acid
CID 54945948
2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid
CID 60834283
2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid
CID 77048570
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360973
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 43355906
2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid
CID 120517629
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110069
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid (CID 60827113) is 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid is O=C(O)CN(C(=O)/C=C/c1ccc(Cl)s1)C1CCCC1.
What is the InChIKey of 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid?
The InChIKey is JJGSNDCBYSSMOD-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c15-12-7-5-11(20-12)6-8-13(17)16(9-14(18)19)10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H,18,19)/b8-6+.
What are the key properties of 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid?
2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid has a molecular weight of 313.81 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid is sourced from PubChem (CID 60827113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).