N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide

C19H17N3O3S — CID 1219676

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESN#Cc1c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2c1CCCCC2
InChIInChI=1S/C19H17N3O3S/c20-12-16-15-7-2-1-3-8-17(15)26-19(16)21-18(23)10-9-13-5-4-6-14(11-13)22(24)25/h4-6,9-11H,1-3,7-8H2,(H,21,23)
InChIKeyGOOIMBCRXBISEH-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.45
Rot. Bonds4

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 1219676) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID1219676
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESN#Cc1c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2c1CCCCC2
InChIInChI=1S/C19H17N3O3S/c20-12-16-15-7-2-1-3-8-17(15)26-19(16)21-18(23)10-9-13-5-4-6-14(11-13)22(24)25/h4-6,9-11H,1-3,7-8H2,(H,21,23)
InChIKeyGOOIMBCRXBISEH-UHFFFAOYSA-N
XLogP4.45
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107587
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107588
propan-2-yl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6047757
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 6267918
(E)-N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 6163312
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4569283
(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17176198
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4071853
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652473
2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3383817

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 1219676) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide is N#Cc1c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is GOOIMBCRXBISEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c20-12-16-15-7-2-1-3-8-17(15)26-19(16)21-18(23)10-9-13-5-4-6-14(11-13)22(24)25/h4-6,9-11H,1-3,7-8H2,(H,21,23).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 367.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1219676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).