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

C24H27FN2O4S — CID 18860666

IUPACN-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOCCCNC(=O)c1c(NC(=O)Cc2coc3ccc(F)cc23)sc2c1CCCC2
InChIInChI=1S/C24H27FN2O4S/c1-2-30-11-5-10-26-23(29)22-17-6-3-4-7-20(17)32-24(22)27-21(28)12-15-14-31-19-9-8-16(25)13-18(15)19/h8-9,13-14H,2-7,10-12H2,1H3,(H,26,29)(H,27,28)
InChIKeyVXSUIMNZASRUCX-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.85
Rot. Bonds9

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

N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18860666) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID18860666
Molecular FormulaC24H27FN2O4S
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC NameN-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOCCCNC(=O)c1c(NC(=O)Cc2coc3ccc(F)cc23)sc2c1CCCC2
InChIInChI=1S/C24H27FN2O4S/c1-2-30-11-5-10-26-23(29)22-17-6-3-4-7-20(17)32-24(22)27-21(28)12-15-14-31-19-9-8-16(25)13-18(15)19/h8-9,13-14H,2-7,10-12H2,1H3,(H,26,29)(H,27,28)
InChIKeyVXSUIMNZASRUCX-UHFFFAOYSA-N
XLogP4.85
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.85
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

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-methoxy-1-benzofuran-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860837
2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-ethoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19114632
2-[[2-(5-chloro-1-benzofuran-3-yl)acetyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860937
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-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
2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18861247
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-bromo-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18861047
methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 18861266

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18860666) is N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOCCCNC(=O)c1c(NC(=O)Cc2coc3ccc(F)cc23)sc2c1CCCC2.
What is the InChIKey of N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VXSUIMNZASRUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-2-30-11-5-10-26-23(29)22-17-6-3-4-7-20(17)32-24(22)27-21(28)12-15-14-31-19-9-8-16(25)13-18(15)19/h8-9,13-14H,2-7,10-12H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18860666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).