(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

C17H14Cl2N2O2S — CID 1395143

IUPAC(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C17H14Cl2N2O2S/c1-9-10(2)24-17(13(9)8-20)21-15(22)5-4-11-6-12(18)7-14(19)16(11)23-3/h4-7H,1-3H3,(H,21,22)/b5-4+
InChIKeyCRFGEUSZOYTENB-SNAWJCMRSA-N
MW381.28 g/mol
LogP5.20
Rot. Bonds4

About (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 1395143) has the molecular formula C17H14Cl2N2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
PubChem CID1395143
Molecular FormulaC17H14Cl2N2O2S
Molecular Weight381.28 g/mol
Exact Mass380.02
IUPAC Name(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C17H14Cl2N2O2S/c1-9-10(2)24-17(13(9)8-20)21-15(22)5-4-11-6-12(18)7-14(19)16(11)23-3/h4-7H,1-3H3,(H,21,22)/b5-4+
InChIKeyCRFGEUSZOYTENB-SNAWJCMRSA-N
XLogP5.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1397342
(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17444383
3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1397289
N-(4-bromophenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395964
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848
(E)-N-(4-bromo-2-methylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1397404
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide
CID 30659767
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 1421909
N-(3-acetylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1422060
methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 4203326
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (CID 1395143) is (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc(C)c(C)c1C#N.
What is the InChIKey of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?
The InChIKey is CRFGEUSZOYTENB-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S/c1-9-10(2)24-17(13(9)8-20)21-15(22)5-4-11-6-12(18)7-14(19)16(11)23-3/h4-7H,1-3H3,(H,21,22)/b5-4+.
What are the key properties of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?
(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 381.28 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1395143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).