2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid

C19H20N2O5S — CID 17377101

IUPAC2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCC2
InChIInChI=1S/C19H20N2O5S/c22-15(10-26-11-16(23)24)21-19-17(13-7-4-8-14(13)27-19)18(25)20-9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,20,25)(H,21,22)(H,23,24)
InChIKeyJECJBUOJQMHFSO-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.21
Rot. Bonds8

About 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 17377101) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID17377101
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCC2
InChIInChI=1S/C19H20N2O5S/c22-15(10-26-11-16(23)24)21-19-17(13-7-4-8-14(13)27-19)18(25)20-9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,20,25)(H,21,22)(H,23,24)
InChIKeyJECJBUOJQMHFSO-UHFFFAOYSA-N
XLogP2.21
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126063697
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559639
2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 17377394
2-[[2-(2-methylphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012687
N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
N-methyl-2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475042
N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559656
2-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18883985
2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27524283
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-bromopyridine-3-carboxamide
CID 16559615

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid (CID 17377101) is 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCC2.
What is the InChIKey of 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is JECJBUOJQMHFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-15(10-26-11-16(23)24)21-19-17(13-7-4-8-14(13)27-19)18(25)20-9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 388.45 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 17377101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).