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

C23H25FN2O4S — CID 18860638

IUPAC2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)Cc2coc3ccc(F)cc23)sc2c1CCCC2
InChIInChI=1S/C23H25FN2O4S/c1-29-10-4-9-25-22(28)21-16-5-2-3-6-19(16)31-23(21)26-20(27)11-14-13-30-18-8-7-15(24)12-17(14)18/h7-8,12-13H,2-6,9-11H2,1H3,(H,25,28)(H,26,27)
InChIKeySCRHVJXXBSHQOZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.46
Rot. Bonds8

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

2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18860638) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID18860638
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)Cc2coc3ccc(F)cc23)sc2c1CCCC2
InChIInChI=1S/C23H25FN2O4S/c1-29-10-4-9-25-22(28)21-16-5-2-3-6-19(16)31-23(21)26-20(27)11-14-13-30-18-8-7-15(24)12-17(14)18/h7-8,12-13H,2-6,9-11H2,1H3,(H,25,28)(H,26,27)
InChIKeySCRHVJXXBSHQOZ-UHFFFAOYSA-N
XLogP4.46
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860837
ethyl 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18860615
5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 31967291
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-bromo-4-fluorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46823524
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
2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18861247
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-3-carboxamide
CID 34138138
2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110826363
methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 18861266
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18860638) is 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NC(=O)Cc2coc3ccc(F)cc23)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SCRHVJXXBSHQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-29-10-4-9-25-22(28)21-16-5-2-3-6-19(16)31-23(21)26-20(27)11-14-13-30-18-8-7-15(24)12-17(14)18/h7-8,12-13H,2-6,9-11H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18860638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).