(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide

C23H17N3O2S2 — CID 21382691

IUPAC(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(Sc2ccccc2)o1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C23H17N3O2S2/c24-13-15(12-16-10-11-21(28-16)29-17-6-2-1-3-7-17)22(27)26-23-19(14-25)18-8-4-5-9-20(18)30-23/h1-3,6-7,10-12H,4-5,8-9H2,(H,26,27)/b15-12+
InChIKeyNMUGKRFOHDMBLK-NTCAYCPXSA-N
MW431.54 g/mol
LogP5.79
Rot. Bonds5

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

(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide (PubChem CID 21382691) has the molecular formula C23H17N3O2S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-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-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
PubChem CID21382691
Molecular FormulaC23H17N3O2S2
Molecular Weight431.54 g/mol
Exact Mass431.08
IUPAC Name(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(Sc2ccccc2)o1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C23H17N3O2S2/c24-13-15(12-16-10-11-21(28-16)29-17-6-2-1-3-7-17)22(27)26-23-19(14-25)18-8-4-5-9-20(18)30-23/h1-3,6-7,10-12H,4-5,8-9H2,(H,26,27)/b15-12+
InChIKeyNMUGKRFOHDMBLK-NTCAYCPXSA-N
XLogP5.79
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-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

(E)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382693
2-chloro-4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21382721
4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 21382718
(E)-3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382738
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 6151888
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 3903089
(E)-2-cyano-N-methyl-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 878990
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4710349
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 21382694
2-[(5-phenylsulfanylfuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097186
(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-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

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-(5-phenylsulfanylfuran-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-(5-phenylsulfanylfuran-2-yl)prop-2-enamide (CID 21382691) is (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-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-(5-phenylsulfanylfuran-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-(5-phenylsulfanylfuran-2-yl)prop-2-enamide is N#C/C(=C\c1ccc(Sc2ccccc2)o1)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-(5-phenylsulfanylfuran-2-yl)prop-2-enamide?
The InChIKey is NMUGKRFOHDMBLK-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H17N3O2S2/c24-13-15(12-16-10-11-21(28-16)29-17-6-2-1-3-7-17)22(27)26-23-19(14-25)18-8-4-5-9-20(18)30-23/h1-3,6-7,10-12H,4-5,8-9H2,(H,26,27)/b15-12+.
What are the key properties of (E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide?
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide has a molecular weight of 431.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(5-phenylsulfanylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 21382691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).