methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate

C21H19NO5S2 — CID 18560872

IUPACmethyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19NO5S2/c1-27-21(24)20-17(14-18(28-20)15-8-4-2-5-9-15)22-19(23)12-13-29(25,26)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,23)
InChIKeyPCCBNEVLZPINCQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.00
Rot. Bonds7

About methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate

methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate (PubChem CID 18560872) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate
PubChem CID18560872
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC Namemethyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19NO5S2/c1-27-21(24)20-17(14-18(28-20)15-8-4-2-5-9-15)22-19(23)12-13-29(25,26)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,23)
InChIKeyPCCBNEVLZPINCQ-UHFFFAOYSA-N
XLogP4.00
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate (CID 18560872) is methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate?
The InChIKey is PCCBNEVLZPINCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-27-21(24)20-17(14-18(28-20)15-8-4-2-5-9-15)22-19(23)12-13-29(25,26)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,23).
What are the key properties of methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate?
methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(benzenesulfonyl)propanoylamino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 18560872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).