[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H23N3O5S — CID 2112491

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC(=O)Nc2cccc(C#N)c2)CCCC3)cc1
InChIInChI=1S/C26H23N3O5S/c1-33-19-11-9-17(10-12-19)24(31)29-25-23(20-7-2-3-8-21(20)35-25)26(32)34-15-22(30)28-18-6-4-5-16(13-18)14-27/h4-6,9-13H,2-3,7-8,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyVNHGGGFRWBATSR-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.55
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2112491) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2112491
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC(=O)Nc2cccc(C#N)c2)CCCC3)cc1
InChIInChI=1S/C26H23N3O5S/c1-33-19-11-9-17(10-12-19)24(31)29-25-23(20-7-2-3-8-21(20)35-25)26(32)34-15-22(30)28-18-6-4-5-16(13-18)14-27/h4-6,9-13H,2-3,7-8,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyVNHGGGFRWBATSR-UHFFFAOYSA-N
XLogP4.55
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2112555
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909945
methyl 2-[(4-cyanobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4172978
[2-(3-cyanoanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835448
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 35792292
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 7818567
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16565826
[2-(3-cyanoanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650045
propyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4167613
methyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16540646

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2112491) is [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC(=O)Nc2cccc(C#N)c2)CCCC3)cc1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VNHGGGFRWBATSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-33-19-11-9-17(10-12-19)24(31)29-25-23(20-7-2-3-8-21(20)35-25)26(32)34-15-22(30)28-18-6-4-5-16(13-18)14-27/h4-6,9-13H,2-3,7-8,15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2112491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).