[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C21H20N2O5S — CID 2417811

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)coc2c1
InChIInChI=1S/C21H20N2O5S/c1-11-5-6-13-12(9-27-15(13)7-11)8-18(25)28-10-17(24)23-21-19(20(22)26)14-3-2-4-16(14)29-21/h5-7,9H,2-4,8,10H2,1H3,(H2,22,26)(H,23,24)
InChIKeyNUSFVXYTXZMEAT-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.11
Rot. Bonds6

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 2417811) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID2417811
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)coc2c1
InChIInChI=1S/C21H20N2O5S/c1-11-5-6-13-12(9-27-15(13)7-11)8-18(25)28-10-17(24)23-21-19(20(22)26)14-3-2-4-16(14)29-21/h5-7,9H,2-4,8,10H2,1H3,(H2,22,26)(H,23,24)
InChIKeyNUSFVXYTXZMEAT-UHFFFAOYSA-N
XLogP3.11
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

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
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8958555
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773178
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525331
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-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460
2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19177315
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2409664
[2-(tert-butylamino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872108
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525277
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239264

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 2417811) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)coc2c1.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is NUSFVXYTXZMEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-11-5-6-13-12(9-27-15(13)7-11)8-18(25)28-10-17(24)23-21-19(20(22)26)14-3-2-4-16(14)29-21/h5-7,9H,2-4,8,10H2,1H3,(H2,22,26)(H,23,24).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 412.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 2417811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).