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

C20H21NO7S — CID 2789261

IUPACdimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C20H21NO7S/c1-25-12-7-5-10(9-13(12)26-2)17(22)21-18-16(20(24)28-4)15-11(19(23)27-3)6-8-14(15)29-18/h5,7,9,11H,6,8H2,1-4H3,(H,21,22)
InChIKeyPHJLSGMPOHKPHM-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.01
Rot. Bonds6

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

dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 2789261) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID2789261
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Namedimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C20H21NO7S/c1-25-12-7-5-10(9-13(12)26-2)17(22)21-18-16(20(24)28-4)15-11(19(23)27-3)6-8-14(15)29-18/h5,7,9,11H,6,8H2,1-4H3,(H,21,22)
InChIKeyPHJLSGMPOHKPHM-UHFFFAOYSA-N
XLogP3.01
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 2789261) is dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1C(C(=O)OC)CC2.
What is the InChIKey of dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is PHJLSGMPOHKPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-25-12-7-5-10(9-13(12)26-2)17(22)21-18-16(20(24)28-4)15-11(19(23)27-3)6-8-14(15)29-18/h5,7,9,11H,6,8H2,1-4H3,(H,21,22).
What are the key properties of dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 2789261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).