(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide

C18H17ClN2OS — CID 27518680

IUPAC(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)/C(C#N)=C/c2ccc(Cl)s2)c1
InChIInChI=1S/C18H17ClN2OS/c1-11-4-5-12(2)16(8-11)13(3)21-18(22)14(10-20)9-15-6-7-17(19)23-15/h4-9,13H,1-3H3,(H,21,22)/b14-9+/t13-/m1/s1
InChIKeyLBTWLYXVRHYZRV-OZYJXZHSSA-N
MW344.87 g/mol
LogP4.80
Rot. Bonds4

About (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide

(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide (PubChem CID 27518680) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide
PubChem CID27518680
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)/C(C#N)=C/c2ccc(Cl)s2)c1
InChIInChI=1S/C18H17ClN2OS/c1-11-4-5-12(2)16(8-11)13(3)21-18(22)14(10-20)9-15-6-7-17(19)23-15/h4-9,13H,1-3H3,(H,21,22)/b14-9+/t13-/m1/s1
InChIKeyLBTWLYXVRHYZRV-OZYJXZHSSA-N
XLogP4.80
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 27493123
(Z)-2-cyano-3-(5-methylthiophen-2-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384793
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 24604556
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2094945
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 17327139
5-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80626107
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide
CID 167955086
(Z)-3-(2-chloroanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847673
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847998
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
CID 108847665
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 17327223
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide (CID 27518680) is (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide is Cc1ccc(C)c([C@@H](C)NC(=O)/C(C#N)=C/c2ccc(Cl)s2)c1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide?
The InChIKey is LBTWLYXVRHYZRV-OZYJXZHSSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-11-4-5-12(2)16(8-11)13(3)21-18(22)14(10-20)9-15-6-7-17(19)23-15/h4-9,13H,1-3H3,(H,21,22)/b14-9+/t13-/m1/s1.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide?
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide has a molecular weight of 344.87 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 27518680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).