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

C18H16ClNO5S — CID 2789255

IUPACdimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C18H16ClNO5S/c1-24-17(22)11-6-7-12-13(11)14(18(23)25-2)16(26-12)20-15(21)9-4-3-5-10(19)8-9/h3-5,8,11H,6-7H2,1-2H3,(H,20,21)
InChIKeySMJOXQCRTUDUDG-UHFFFAOYSA-N
MW393.85 g/mol
LogP3.64
Rot. Bonds4

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

dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 2789255) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID2789255
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC Namedimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C18H16ClNO5S/c1-24-17(22)11-6-7-12-13(11)14(18(23)25-2)16(26-12)20-15(21)9-4-3-5-10(19)8-9/h3-5,8,11H,6-7H2,1-2H3,(H,20,21)
InChIKeySMJOXQCRTUDUDG-UHFFFAOYSA-N
XLogP3.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 19166062
dimethyl (4S)-2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1189218
dimethyl 2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2787417
dimethyl 2-[(2,2-dichloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2789251
dimethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2790018
dimethyl (4S)-2-(2,2-dimethylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 7116104
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 2-[(2-methoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2955547
dimethyl (4R)-2-(cyclohexanecarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1078359
dimethyl (4R)-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1183901
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 2789255) is dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1C(C(=O)OC)CC2.
What is the InChIKey of dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is SMJOXQCRTUDUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c1-24-17(22)11-6-7-12-13(11)14(18(23)25-2)16(26-12)20-15(21)9-4-3-5-10(19)8-9/h3-5,8,11H,6-7H2,1-2H3,(H,20,21).
What are the key properties of dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 393.85 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 2789255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).