2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C19H21NO5S — CID 28860295

IUPAC2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1OC
InChIInChI=1S/C19H21NO5S/c1-24-13-8-6-11(10-14(13)25-2)7-9-16(21)20-18-17(19(22)23)12-4-3-5-15(12)26-18/h6,8,10H,3-5,7,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyCBGNWLIQPQHIEO-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.52
Rot. Bonds7

About 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 28860295) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID28860295
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1OC
InChIInChI=1S/C19H21NO5S/c1-24-13-8-6-11(10-14(13)25-2)7-9-16(21)20-18-17(19(22)23)12-4-3-5-15(12)26-18/h6,8,10H,3-5,7,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyCBGNWLIQPQHIEO-UHFFFAOYSA-N
XLogP3.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19221778
2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859173
methyl 2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19220490
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19236939
methyl 2-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16848137
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
3-(3,4-dimethoxyphenyl)-N-(4,5-dimethylthiophen-2-yl)propanamide
CID 110660107
2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860277
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859120

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 28860295) is 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is COc1ccc(CCC(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is CBGNWLIQPQHIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-24-13-8-6-11(10-14(13)25-2)7-9-16(21)20-18-17(19(22)23)12-4-3-5-15(12)26-18/h6,8,10H,3-5,7,9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 28860295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).