(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide

C20H18ClNOS — CID 7668024

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClNOS/c1-3-14-8-6-7-13(2)20(14)22-18(23)12-11-17-19(21)15-9-4-5-10-16(15)24-17/h4-12H,3H2,1-2H3,(H,22,23)/b12-11+
InChIKeyWRZANENDKOHAPI-VAWYXSNFSA-N
MW355.89 g/mol
LogP6.08
Rot. Bonds4

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide (PubChem CID 7668024) has the molecular formula C20H18ClNOS and a molecular weight of 355.89 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
PubChem CID7668024
Molecular FormulaC20H18ClNOS
Molecular Weight355.89 g/mol
Exact Mass355.08
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClNOS/c1-3-14-8-6-7-13(2)20(14)22-18(23)12-11-17-19(21)15-9-4-5-10-16(15)24-17/h4-12H,3H2,1-2H3,(H,22,23)/b12-11+
InChIKeyWRZANENDKOHAPI-VAWYXSNFSA-N
XLogP6.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.89
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N'-bis(2-ethyl-6-methylphenyl)but-2-enediamide
CID 17407260
3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34573981
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide
CID 98915049
ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557659
3-(3,4-dichlorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 3605032
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide
CID 78823169
N-(2-ethyl-6-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 3643097
3-(2,6-dimethoxyphenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 963630
(E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 8761699
(E)-N-(2-ethyl-6-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 8015224
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721513
(E)-3-(3-amino-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 39419234

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide (CID 7668024) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide is CCc1cccc(C)c1NC(=O)/C=C/c1sc2ccccc2c1Cl.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The InChIKey is WRZANENDKOHAPI-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18ClNOS/c1-3-14-8-6-7-13(2)20(14)22-18(23)12-11-17-19(21)15-9-4-5-10-16(15)24-17/h4-12H,3H2,1-2H3,(H,22,23)/b12-11+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide has a molecular weight of 355.89 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide is sourced from PubChem (CID 7668024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).