(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide

C22H17N3O5S — CID 24683642

IUPAC(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc([N+](=O)[O-])c3)s2)cc1OC
InChIInChI=1S/C22H17N3O5S/c1-29-19-8-6-16(12-20(19)30-2)24-22(26)15(13-23)11-18-7-9-21(31-18)14-4-3-5-17(10-14)25(27)28/h3-12H,1-2H3,(H,24,26)/b15-11+
InChIKeyATAPMWBKDZONKM-RVDMUPIBSA-N
MW435.46 g/mol
LogP4.89
Rot. Bonds7

About (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide

(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 24683642) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID24683642
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc([N+](=O)[O-])c3)s2)cc1OC
InChIInChI=1S/C22H17N3O5S/c1-29-19-8-6-16(12-20(19)30-2)24-22(26)15(13-23)11-18-7-9-21(31-18)14-4-3-5-17(10-14)25(27)28/h3-12H,1-2H3,(H,24,26)/b15-11+
InChIKeyATAPMWBKDZONKM-RVDMUPIBSA-N
XLogP4.89
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683612
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 31676499
(E)-N-benzyl-2-cyano-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide
CID 24683617
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 7912185
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853290

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide (CID 24683642) is (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cccc([N+](=O)[O-])c3)s2)cc1OC.
What is the InChIKey of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is ATAPMWBKDZONKM-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-29-19-8-6-16(12-20(19)30-2)24-22(26)15(13-23)11-18-7-9-21(31-18)14-4-3-5-17(10-14)25(27)28/h3-12H,1-2H3,(H,24,26)/b15-11+.
What are the key properties of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide?
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 435.46 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 24683642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).