[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C19H19ClN2O4S — CID 7721468

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1sc2ccccc2c1Cl)NC(=O)NC1CCCC1
InChIInChI=1S/C19H19ClN2O4S/c20-18-13-7-3-4-8-14(13)27-15(18)9-10-17(24)26-11-16(23)22-19(25)21-12-5-1-2-6-12/h3-4,7-10,12H,1-2,5-6,11H2,(H2,21,22,23,25)/b10-9+
InChIKeyMKMOBRIHJYBLDI-MDZDMXLPSA-N
MW406.89 g/mol
LogP3.88
Rot. Bonds5

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 7721468) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID7721468
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1sc2ccccc2c1Cl)NC(=O)NC1CCCC1
InChIInChI=1S/C19H19ClN2O4S/c20-18-13-7-3-4-8-14(13)27-15(18)9-10-17(24)26-11-16(23)22-19(25)21-12-5-1-2-6-12/h3-4,7-10,12H,1-2,5-6,11H2,(H2,21,22,23,25)/b10-9+
InChIKeyMKMOBRIHJYBLDI-MDZDMXLPSA-N
XLogP3.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721516
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032018
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721460
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721484
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 27748301
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649343
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486431
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721555
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721445
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835306
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663810
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721414

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 7721468) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1sc2ccccc2c1Cl)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is MKMOBRIHJYBLDI-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c20-18-13-7-3-4-8-14(13)27-15(18)9-10-17(24)26-11-16(23)22-19(25)21-12-5-1-2-6-12/h3-4,7-10,12H,1-2,5-6,11H2,(H2,21,22,23,25)/b10-9+.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 406.89 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7721468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).