methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C23H25NO4S — CID 18861266

IUPACmethyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2coc3ccc(C(C)(C)C)cc23)sc2c1CCC2
InChIInChI=1S/C23H25NO4S/c1-23(2,3)14-8-9-17-16(11-14)13(12-28-17)10-19(25)24-21-20(22(26)27-4)15-6-5-7-18(15)29-21/h8-9,11-12H,5-7,10H2,1-4H3,(H,24,25)
InChIKeyBNNMQTKKEZFVQM-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.25
Rot. Bonds4

About methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 18861266) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID18861266
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Namemethyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2coc3ccc(C(C)(C)C)cc23)sc2c1CCC2
InChIInChI=1S/C23H25NO4S/c1-23(2,3)14-8-9-17-16(11-14)13(12-28-17)10-19(25)24-21-20(22(26)27-4)15-6-5-7-18(15)29-21/h8-9,11-12H,5-7,10H2,1-4H3,(H,24,25)
InChIKeyBNNMQTKKEZFVQM-UHFFFAOYSA-N
XLogP5.25
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

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-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-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18860615
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
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
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596939
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
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-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18860840
methyl 2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645969

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 18861266) is methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cc2coc3ccc(C(C)(C)C)cc23)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is BNNMQTKKEZFVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-23(2,3)14-8-9-17-16(11-14)13(12-28-17)10-19(25)24-21-20(22(26)27-4)15-6-5-7-18(15)29-21/h8-9,11-12H,5-7,10H2,1-4H3,(H,24,25).
What are the key properties of methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18861266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).