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

C25H28N2O4S — CID 18861643

IUPAC2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCC3CCCO3)CCCC4)coc2c1
InChIInChI=1S/C25H28N2O4S/c1-15-8-9-18-16(14-31-20(18)11-15)12-22(28)27-25-23(19-6-2-3-7-21(19)32-25)24(29)26-13-17-5-4-10-30-17/h8-9,11,14,17H,2-7,10,12-13H2,1H3,(H,26,29)(H,27,28)
InChIKeyKEISCZAWDLVXNJ-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.77
Rot. Bonds6

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

2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18861643) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID18861643
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCC3CCCO3)CCCC4)coc2c1
InChIInChI=1S/C25H28N2O4S/c1-15-8-9-18-16(14-31-20(18)11-15)12-22(28)27-25-23(19-6-2-3-7-21(19)32-25)24(29)26-13-17-5-4-10-30-17/h8-9,11,14,17H,2-7,10,12-13H2,1H3,(H,26,29)(H,27,28)
InChIKeyKEISCZAWDLVXNJ-UHFFFAOYSA-N
XLogP4.77
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-benzo[e][1]benzofuran-1-ylacetyl)amino]-N-(oxolan-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18860751
2-[[2-(4-methylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146543
6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
CID 40850867
3,5-dimethyl-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzofuran-2-carboxamide
CID 1304313
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
6-methyl-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]chromene-2-carboxamide
CID 40775949
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525301
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
2-[[2-(5-chloro-1-benzofuran-3-yl)acetyl]amino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860937

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 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) is 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)NCC3CCCO3)CCCC4)coc2c1.
What is the InChIKey of 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KEISCZAWDLVXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-15-8-9-18-16(14-31-20(18)11-15)12-22(28)27-25-23(19-6-2-3-7-21(19)32-25)24(29)26-13-17-5-4-10-30-17/h8-9,11,14,17H,2-7,10,12-13H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18861643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).