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

C13H13N3O3S — CID 94192069

IUPAC(E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)NC1CCCC1
InChIInChI=1S/C13H13N3O3S/c14-7-10(13(17)15-11-3-1-2-4-11)5-9-6-12(16(18)19)20-8-9/h5-6,8,11H,1-4H2,(H,15,17)/b10-5+
InChIKeyFKGCZKDMOJPXBR-BJMVGYQFSA-N
MW291.33 g/mol
LogP2.62
Rot. Bonds4

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

(E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide (PubChem CID 94192069) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide
PubChem CID94192069
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)NC1CCCC1
InChIInChI=1S/C13H13N3O3S/c14-7-10(13(17)15-11-3-1-2-4-11)5-9-6-12(16(18)19)20-8-9/h5-6,8,11H,1-4H2,(H,15,17)/b10-5+
InChIKeyFKGCZKDMOJPXBR-BJMVGYQFSA-N
XLogP2.62
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.62
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
(Z)-2-cyano-N-cyclopentyl-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 124546228
(E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 60512230
(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 39378660
(E)-N-(4-butylphenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 52683235
(Z)-2-cyano-N-cyclopentyl-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]prop-2-enamide
CID 126196676
methyl 4-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]benzoate
CID 17373364
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7258087
(E)-2-cyano-N-cyclohexyl-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enamide
CID 126009751
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975
(E)-2-cyano-N-cyclohexyl-3-(2-morpholin-4-yl-5-nitrophenyl)prop-2-enamide
CID 21213871
3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide (CID 94192069) is (E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide is N#C/C(=C\c1csc([N+](=O)[O-])c1)C(=O)NC1CCCC1.
What is the InChIKey of (E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide?
The InChIKey is FKGCZKDMOJPXBR-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H13N3O3S/c14-7-10(13(17)15-11-3-1-2-4-11)5-9-6-12(16(18)19)20-8-9/h5-6,8,11H,1-4H2,(H,15,17)/b10-5+.
What are the key properties of (E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide?
(E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide has a molecular weight of 291.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide is sourced from PubChem (CID 94192069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).