(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide

C20H19ClN2O3S2 — CID 98915049

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)/C=C/c2sc3ccccc3c2Cl)cc1C
InChIInChI=1S/C20H19ClN2O3S2/c1-3-28(25,26)23-16-9-8-14(12-13(16)2)22-19(24)11-10-18-20(21)15-6-4-5-7-17(15)27-18/h4-12,23H,3H2,1-2H3,(H,22,24)/b11-10+
InChIKeyIVDQTVKPXFWWPI-ZHACJKMWSA-N
MW434.97 g/mol
LogP5.28
Rot. Bonds6

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide (PubChem CID 98915049) has the molecular formula C20H19ClN2O3S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide
PubChem CID98915049
Molecular FormulaC20H19ClN2O3S2
Molecular Weight434.97 g/mol
Exact Mass434.05
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)/C=C/c2sc3ccccc3c2Cl)cc1C
InChIInChI=1S/C20H19ClN2O3S2/c1-3-28(25,26)23-16-9-8-14(12-13(16)2)22-19(24)11-10-18-20(21)15-6-4-5-7-17(15)27-18/h4-12,23H,3H2,1-2H3,(H,22,24)/b11-10+
InChIKeyIVDQTVKPXFWWPI-ZHACJKMWSA-N
XLogP5.28
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7668024
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enamide
CID 18275311
3-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34573981
ethyl N-[2-[[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557659
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-(2-hydroxypropyl)prop-2-enamide
CID 78823169
5-chloro-N-[4-(ethylsulfonylamino)-3-methylphenyl]-2-iodobenzamide
CID 55948329
2-amino-N-[4-(ethylsulfonylamino)-3-methylphenyl]acetamide;hydrochloride
CID 119298074
3-(3-chloro-1-benzothiophen-2-yl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78811268
N-[4-(ethylsulfonylamino)-3-methylphenyl]-2-naphthalen-2-yloxyacetamide
CID 47067394
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 8835359
N-[4-(methanesulfonamido)-3-methylphenyl]but-2-enamide
CID 112727081
2-amino-N-[4-(ethylsulfonylamino)-3-methylphenyl]-2-methylpentanamide
CID 119739311

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide (CID 98915049) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide is CCS(=O)(=O)Nc1ccc(NC(=O)/C=C/c2sc3ccccc3c2Cl)cc1C.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide?
The InChIKey is IVDQTVKPXFWWPI-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19ClN2O3S2/c1-3-28(25,26)23-16-9-8-14(12-13(16)2)22-19(24)11-10-18-20(21)15-6-4-5-7-17(15)27-18/h4-12,23H,3H2,1-2H3,(H,22,24)/b11-10+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide has a molecular weight of 434.97 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 98915049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).