5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid

C16H21NO5S — CID 2930974

IUPAC5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
SMILESCOC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C16H21NO5S/c1-22-16(21)14-10-6-3-2-4-7-11(10)23-15(14)17-12(18)8-5-9-13(19)20/h2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyGWXJMNNGPXXNDK-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.00
Rot. Bonds6

About 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid

5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid (PubChem CID 2930974) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
PubChem CID2930974
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
SMILESCOC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2
InChIInChI=1S/C16H21NO5S/c1-22-16(21)14-10-6-3-2-4-7-11(10)23-15(14)17-12(18)8-5-9-13(19)20/h2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyGWXJMNNGPXXNDK-UHFFFAOYSA-N
XLogP3.00
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Thiophene-2
CID 1740847
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
5-[(3-Ethoxycarbonyl-4-thiophen-2-yl-2-thiophenyl)amino]-5-oxopentanoic acid
CID 661072
Dimethyl 5-isobutyramido-3-methylthiophene-2,4-dicarboxylate
CID 662211
4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 2862686
6-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2932515
methyl 2-(acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2932594
4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4073193
4-{[3-(isopropoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl]amino}-4-oxobutanoic acid
CID 4093727
Methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 2971587
Dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 644953

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid (CID 2930974) is 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid is COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2.
What is the InChIKey of 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is GWXJMNNGPXXNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-22-16(21)14-10-6-3-2-4-7-11(10)23-15(14)17-12(18)8-5-9-13(19)20/h2-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid?
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 339.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 2930974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).