2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C27H26N2O4S — CID 18860751

IUPAC2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(Cc1coc2ccc3ccccc3c12)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2
InChIInChI=1S/C27H26N2O4S/c30-23(13-17-15-33-21-11-10-16-5-1-2-7-19(16)24(17)21)29-27-25(20-8-3-9-22(20)34-27)26(31)28-14-18-6-4-12-32-18/h1-2,5,7,10-11,15,18H,3-4,6,8-9,12-14H2,(H,28,31)(H,29,30)
InChIKeyZWCNETCUQBOFTG-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.23
Rot. Bonds6

About 2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 18860751) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID18860751
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(Cc1coc2ccc3ccccc3c12)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2
InChIInChI=1S/C27H26N2O4S/c30-23(13-17-15-33-21-11-10-16-5-1-2-7-19(16)24(17)21)29-27-25(20-8-3-9-22(20)34-27)26(31)28-14-18-6-4-12-32-18/h1-2,5,7,10-11,15,18H,3-4,6,8-9,12-14H2,(H,28,31)(H,29,30)
InChIKeyZWCNETCUQBOFTG-UHFFFAOYSA-N
XLogP5.23
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(furan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18860752
2-benzo[e][1]benzofuran-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7964651
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-bromo-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18861047
2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18861643
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-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
CID 40775936
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1304967
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146542
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 18860751) is 2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is O=C(Cc1coc2ccc3ccccc3c12)Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2.
What is the InChIKey of 2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is ZWCNETCUQBOFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c30-23(13-17-15-33-21-11-10-16-5-1-2-7-19(16)24(17)21)29-27-25(20-8-3-9-22(20)34-27)26(31)28-14-18-6-4-12-32-18/h1-2,5,7,10-11,15,18H,3-4,6,8-9,12-14H2,(H,28,31)(H,29,30).
What are the key properties of 2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 474.58 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 18860751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).