methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate

C21H20N2O5S3 — CID 16830736

IUPACmethyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)C1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C21H20N2O5S3/c1-28-21(25)19-15(13-17(30-19)14-7-3-2-4-8-14)22-20(24)16-9-5-11-23(16)31(26,27)18-10-6-12-29-18/h2-4,6-8,10,12-13,16H,5,9,11H2,1H3,(H,22,24)
InChIKeyRYSKKLUOUGURKZ-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.05
Rot. Bonds6

About methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate

methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 16830736) has the molecular formula C21H20N2O5S3 and a molecular weight of 476.60 g/mol. Its IUPAC name is methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
PubChem CID16830736
Molecular FormulaC21H20N2O5S3
Molecular Weight476.60 g/mol
Exact Mass476.05
IUPAC Namemethyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)C1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C21H20N2O5S3/c1-28-21(25)19-15(13-17(30-19)14-7-3-2-4-8-14)22-20(24)16-9-5-11-23(16)31(26,27)18-10-6-12-29-18/h2-4,6-8,10,12-13,16H,5,9,11H2,1H3,(H,22,24)
InChIKeyRYSKKLUOUGURKZ-UHFFFAOYSA-N
XLogP4.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate (CID 16830736) is methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)C1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is RYSKKLUOUGURKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S3/c1-28-21(25)19-15(13-17(30-19)14-7-3-2-4-8-14)22-20(24)16-9-5-11-23(16)31(26,27)18-10-6-12-29-18/h2-4,6-8,10,12-13,16H,5,9,11H2,1H3,(H,22,24).
What are the key properties of methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-3-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 16830736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).