(E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide

C14H8ClN3O3S — CID 60512230

IUPAC(E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H8ClN3O3S/c15-11-3-1-2-4-12(11)17-14(19)10(7-16)5-9-6-13(18(20)21)22-8-9/h1-6,8H,(H,17,19)/b10-5+
InChIKeyBBZOWWFWADYQPV-BJMVGYQFSA-N
MW333.76 g/mol
LogP3.86
Rot. Bonds4

About (E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide

(E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide (PubChem CID 60512230) has the molecular formula C14H8ClN3O3S and a molecular weight of 333.76 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
PubChem CID60512230
Molecular FormulaC14H8ClN3O3S
Molecular Weight333.76 g/mol
Exact Mass333.00
IUPAC Name(E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H8ClN3O3S/c15-11-3-1-2-4-12(11)17-14(19)10(7-16)5-9-6-13(18(20)21)22-8-9/h1-6,8H,(H,17,19)/b10-5+
InChIKeyBBZOWWFWADYQPV-BJMVGYQFSA-N
XLogP3.86
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-benzyl-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 78900484
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515
(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 52683235
(E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 94192069
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791
3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide
CID 19574936
(E)-3-(3-bromo-4-fluorophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 7967210
(E)-N-(2-chlorophenyl)-2-cyano-3-(thiadiazol-4-yl)prop-2-enamide
CID 47203646
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(E)-2-(6-chloro-1H-indole-3-carbonyl)-3-(5-nitrothiophen-3-yl)prop-2-enenitrile
CID 55837424

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide (CID 60512230) is (E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide is N#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The InChIKey is BBZOWWFWADYQPV-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H8ClN3O3S/c15-11-3-1-2-4-12(11)17-14(19)10(7-16)5-9-6-13(18(20)21)22-8-9/h1-6,8H,(H,17,19)/b10-5+.
What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide?
(E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide has a molecular weight of 333.76 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide is sourced from PubChem (CID 60512230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).