ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate

C16H17ClN2O3S — CID 56557659

IUPACethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C16H17ClN2O3S/c1-2-22-16(21)19-10-9-18-14(20)8-7-13-15(17)11-5-3-4-6-12(11)23-13/h3-8H,2,9-10H2,1H3,(H,18,20)(H,19,21)/b8-7+
InChIKeyBKLQCICARIIYQG-BQYQJAHWSA-N
MW352.84 g/mol
LogP3.43
Rot. Bonds6

About ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate

ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate (PubChem CID 56557659) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate
PubChem CID56557659
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Nameethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C16H17ClN2O3S/c1-2-22-16(21)19-10-9-18-14(20)8-7-13-15(17)11-5-3-4-6-12(11)23-13/h3-8H,2,9-10H2,1H3,(H,18,20)(H,19,21)/b8-7+
InChIKeyBKLQCICARIIYQG-BQYQJAHWSA-N
XLogP3.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide
CID 78823169
3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(4-ethylpiperazin-1-yl)butyl]prop-2-enamide
CID 78871161
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7668024
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721516
3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34573981
3-(3-chloro-1-benzothiophen-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-enamide
CID 71942819
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide
CID 98915049
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032018
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
CID 135014800
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835306
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721555
3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78811268

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate (CID 56557659) is ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)/C=C/c1sc2ccccc2c1Cl.
What is the InChIKey of ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate?
The InChIKey is BKLQCICARIIYQG-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-2-22-16(21)19-10-9-18-14(20)8-7-13-15(17)11-5-3-4-6-12(11)23-13/h3-8H,2,9-10H2,1H3,(H,18,20)(H,19,21)/b8-7+.
What are the key properties of ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate?
ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate has a molecular weight of 352.84 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate is sourced from PubChem (CID 56557659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).