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

C23H23N3O2S — CID 6031804

IUPAC(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cc1
InChIInChI=1S/C23H23N3O2S/c1-3-10-28-18-7-5-16(6-8-18)12-17(13-24)22(27)26-23-20(14-25)19-9-4-15(2)11-21(19)29-23/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,26,27)/b17-12+
InChIKeyBZILRHFBRPWAPQ-SFQUDFHCSA-N
MW405.52 g/mol
LogP5.08
Rot. Bonds6

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

(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide (PubChem CID 6031804) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
PubChem CID6031804
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cc1
InChIInChI=1S/C23H23N3O2S/c1-3-10-28-18-7-5-16(6-8-18)12-17(13-24)22(27)26-23-20(14-25)19-9-4-15(2)11-21(19)29-23/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,26,27)/b17-12+
InChIKeyBZILRHFBRPWAPQ-SFQUDFHCSA-N
XLogP5.08
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.08
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'}

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Related Compounds

(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)-3-(4-chlorophenyl)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6259379
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
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 3334953
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207359
(E)-2-cyano-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19229142
methyl 2-[[(Z)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11947566
4-butoxy-N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4595204
(6S)-2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5449807
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenoxy)acetamide
CID 2104954
dimethyl 2-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19175234
ethyl (6R)-2-[[(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146738

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (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) is (E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C(\C#N)C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cc1.
What is the InChIKey of (E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The InChIKey is BZILRHFBRPWAPQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-3-10-28-18-7-5-16(6-8-18)12-17(13-24)22(27)26-23-20(14-25)19-9-4-15(2)11-21(19)29-23/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,26,27)/b17-12+.
What are the key properties of (E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide has a molecular weight of 405.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6031804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).