dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C13H13Cl2NO5S — CID 2789251

IUPACdimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)C(Cl)Cl)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C13H13Cl2NO5S/c1-20-12(18)5-3-4-6-7(5)8(13(19)21-2)11(22-6)16-10(17)9(14)15/h5,9H,3-4H2,1-2H3,(H,16,17)
InChIKeyZJMJTLFMPPKEKC-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.48
Rot. Bonds4

About dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 2789251) has the molecular formula C13H13Cl2NO5S and a molecular weight of 366.22 g/mol. Its IUPAC name is dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID2789251
Molecular FormulaC13H13Cl2NO5S
Molecular Weight366.22 g/mol
Exact Mass364.99
IUPAC Namedimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)C(Cl)Cl)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C13H13Cl2NO5S/c1-20-12(18)5-3-4-6-7(5)8(13(19)21-2)11(22-6)16-10(17)9(14)15/h5,9H,3-4H2,1-2H3,(H,16,17)
InChIKeyZJMJTLFMPPKEKC-UHFFFAOYSA-N
XLogP2.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-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 (4R)-2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7081653
dimethyl (4R)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7116103
dimethyl (4S)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7116104
dimethyl (4R)-2-(cyclohexanecarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1078359
dimethyl 2-[(2-methoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2955547
dimethyl 2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19166062
dimethyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2787417
dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1189218
dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789255
dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1183901
dimethyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19177197
dimethyl (4S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1191380

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 2789251) is dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)C(Cl)Cl)sc2c1C(C(=O)OC)CC2.
What is the InChIKey of dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is ZJMJTLFMPPKEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO5S/c1-20-12(18)5-3-4-6-7(5)8(13(19)21-2)11(22-6)16-10(17)9(14)15/h5,9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 366.22 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 2789251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).