dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

C18H23NO7S2 — CID 18776593

IUPACdimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSC2CCCC2)c1C(=O)OC
InChIInChI=1S/C18H23NO7S2/c1-24-13(21)8-11-14(17(22)25-2)16(28-15(11)18(23)26-3)19-12(20)9-27-10-6-4-5-7-10/h10H,4-9H2,1-3H3,(H,19,20)
InChIKeyUTTNFVBDJCSXCZ-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.65
Rot. Bonds8

About dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate (PubChem CID 18776593) has the molecular formula C18H23NO7S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
PubChem CID18776593
Molecular FormulaC18H23NO7S2
Molecular Weight429.52 g/mol
Exact Mass429.09
IUPAC Namedimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSC2CCCC2)c1C(=O)OC
InChIInChI=1S/C18H23NO7S2/c1-24-13(21)8-11-14(17(22)25-2)16(28-15(11)18(23)26-3)19-12(20)9-27-10-6-4-5-7-10/h10H,4-9H2,1-3H3,(H,19,20)
InChIKeyUTTNFVBDJCSXCZ-UHFFFAOYSA-N
XLogP2.65
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 27694600
dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate
CID 18198931
ethyl 5-acetyl-2-[(2-cyclopentylsulfanylacetyl)amino]-4-methylthiophene-3-carboxylate
CID 7395651
ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8705585
dimethyl 5-[[2-(2-cyclopentylacetyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2617231
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 7605872
methyl 3-[(2-cyclopentylsulfanylacetyl)amino]-4-methylbenzoate
CID 7395646
dimethyl 5-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9454306
2-O-ethyl 4-O-methyl 5-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19590905
methyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 22200487
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 22200488

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate (CID 18776593) is dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate is COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CSC2CCCC2)c1C(=O)OC.
What is the InChIKey of dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate?
The InChIKey is UTTNFVBDJCSXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7S2/c1-24-13(21)8-11-14(17(22)25-2)16(28-15(11)18(23)26-3)19-12(20)9-27-10-6-4-5-7-10/h10H,4-9H2,1-3H3,(H,19,20).
What are the key properties of dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate?
dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-cyclopentylsulfanylacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 18776593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).