2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H28N2O3S — CID 18861247

IUPAC2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)Cc2coc3ccc(C(C)(C)C)cc23)sc2c1CCCC2
InChIInChI=1S/C24H28N2O3S/c1-24(2,3)15-9-10-18-17(12-15)14(13-29-18)11-20(27)26-23-21(22(28)25-4)16-7-5-6-8-19(16)30-23/h9-10,12-13H,5-8,11H2,1-4H3,(H,25,28)(H,26,27)
InChIKeySVHSYAZNYVXRGV-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.21
Rot. Bonds4

About 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18861247) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID18861247
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)Cc2coc3ccc(C(C)(C)C)cc23)sc2c1CCCC2
InChIInChI=1S/C24H28N2O3S/c1-24(2,3)15-9-10-18-17(12-15)14(13-29-18)11-20(27)26-23-21(22(28)25-4)16-7-5-6-8-19(16)30-23/h9-10,12-13H,5-8,11H2,1-4H3,(H,25,28)(H,26,27)
InChIKeySVHSYAZNYVXRGV-UHFFFAOYSA-N
XLogP5.21
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 18861266
ethyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18861235
2-[[2-(5-chloro-1-benzofuran-3-yl)acetyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860937
2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860837
2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860638
ethyl 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18860615
2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18861047
2-[[2-(5-methyl-1-benzofuran-3-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41067800
2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860840
N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860666
2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4024508
2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18861247) is 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)Cc2coc3ccc(C(C)(C)C)cc23)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SVHSYAZNYVXRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-24(2,3)15-9-10-18-17(12-15)14(13-29-18)11-20(27)26-23-21(22(28)25-4)16-7-5-6-8-19(16)30-23/h9-10,12-13H,5-8,11H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18861247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).