(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide

C23H17N5O3S — CID 21382742

IUPAC(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1cccn1-c1cccc([N+](=O)[O-])c1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C23H17N5O3S/c24-13-15(22(29)26-23-20(14-25)19-8-1-2-9-21(19)32-23)11-16-7-4-10-27(16)17-5-3-6-18(12-17)28(30)31/h3-7,10-12H,1-2,8-9H2,(H,26,29)/b15-11+
InChIKeyXGZLPNSNLWXOJL-RVDMUPIBSA-N
MW443.49 g/mol
LogP4.74
Rot. Bonds5

About (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide (PubChem CID 21382742) has the molecular formula C23H17N5O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
PubChem CID21382742
Molecular FormulaC23H17N5O3S
Molecular Weight443.49 g/mol
Exact Mass443.11
IUPAC Name(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1cccn1-c1cccc([N+](=O)[O-])c1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C23H17N5O3S/c24-13-15(22(29)26-23-20(14-25)19-8-1-2-9-21(19)32-23)11-16-7-4-10-27(16)17-5-3-6-18(12-17)28(30)31/h3-7,10-12H,1-2,8-9H2,(H,26,29)/b15-11+
InChIKeyXGZLPNSNLWXOJL-RVDMUPIBSA-N
XLogP4.74
TPSA124.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.74
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'}

Analyze (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 4216074
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide
CID 4644289
2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333189
2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333197
(Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21381275
2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 6267918
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333178
(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126237677
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1219676
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 21382822
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 21382839

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide (CID 21382742) is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide is N#C/C(=C\c1cccn1-c1cccc([N+](=O)[O-])c1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide?
The InChIKey is XGZLPNSNLWXOJL-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H17N5O3S/c24-13-15(22(29)26-23-20(14-25)19-8-1-2-9-21(19)32-23)11-16-7-4-10-27(16)17-5-3-6-18(12-17)28(30)31/h3-7,10-12H,1-2,8-9H2,(H,26,29)/b15-11+.
What are the key properties of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide?
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide has a molecular weight of 443.49 g/mol, XLogP of 4.74, 5 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-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 21382742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).