methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

C24H19ClN2O6S — CID 108803803

IUPACmethyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H19ClN2O6S/c1-31-24(30)21-17(13-2-4-15(25)5-3-13)11-34-23(21)26-22(29)14-8-20(28)27(10-14)16-6-7-18-19(9-16)33-12-32-18/h2-7,9,11,14H,8,10,12H2,1H3,(H,26,29)
InChIKeyMGJFTXRSBQFUMU-UHFFFAOYSA-N
MW498.94 g/mol
LogP4.58
Rot. Bonds5

About methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 108803803) has the molecular formula C24H19ClN2O6S and a molecular weight of 498.94 g/mol. Its IUPAC name is methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
PubChem CID108803803
Molecular FormulaC24H19ClN2O6S
Molecular Weight498.94 g/mol
Exact Mass498.07
IUPAC Namemethyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H19ClN2O6S/c1-31-24(30)21-17(13-2-4-15(25)5-3-13)11-34-23(21)26-22(29)14-8-20(28)27(10-14)16-6-7-18-19(9-16)33-12-32-18/h2-7,9,11,14H,8,10,12H2,1H3,(H,26,29)
InChIKeyMGJFTXRSBQFUMU-UHFFFAOYSA-N
XLogP4.58
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108791355
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 55581670
1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589182
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108791309
ethyl 4-cyclopropyl-2-[[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 51968850
ethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 21230144
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589197
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 108803803) is methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is MGJFTXRSBQFUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O6S/c1-31-24(30)21-17(13-2-4-15(25)5-3-13)11-34-23(21)26-22(29)14-8-20(28)27(10-14)16-6-7-18-19(9-16)33-12-32-18/h2-7,9,11,14H,8,10,12H2,1H3,(H,26,29).
What are the key properties of methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 498.94 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 108803803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).