2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide

C23H23N3OS — CID 2790452

IUPAC2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC1CCc2c(sc(NC(=O)C(C#N)=Cc3ccc(C(C)C)cc3)c2C#N)C1
InChIInChI=1S/C23H23N3OS/c1-14(2)17-7-5-16(6-8-17)11-18(12-24)22(27)26-23-20(13-25)19-9-4-15(3)10-21(19)28-23/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,26,27)
InChIKeyBDBFAKGNLUHCEU-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.41
Rot. Bonds4

About 2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide

2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 2790452) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID2790452
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC1CCc2c(sc(NC(=O)C(C#N)=Cc3ccc(C(C)C)cc3)c2C#N)C1
InChIInChI=1S/C23H23N3OS/c1-14(2)17-7-5-16(6-8-17)11-18(12-24)22(27)26-23-20(13-25)19-9-4-15(3)10-21(19)28-23/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,26,27)
InChIKeyBDBFAKGNLUHCEU-UHFFFAOYSA-N
XLogP5.41
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6259379
(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 6257074
(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 6031804
(6S)-2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5449807
methyl 2-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11947566
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207359
(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
dimethyl (4R)-2-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1186629
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(methylamino)propanamide
CID 62639518
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 2790452) is 2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is CC1CCc2c(sc(NC(=O)C(C#N)=Cc3ccc(C(C)C)cc3)c2C#N)C1.
What is the InChIKey of 2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is BDBFAKGNLUHCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-14(2)17-7-5-16(6-8-17)11-18(12-24)22(27)26-23-20(13-25)19-9-4-15(3)10-21(19)28-23/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,26,27).
What are the key properties of 2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 389.52 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 2790452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).