methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate

C15H15NO5S2 — CID 7202658

IUPACmethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H15NO5S2/c1-21-15(18)12-7-9-22-14(12)16-13(17)8-10-23(19,20)11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,16,17)
InChIKeyZCEJMKGXKXJNSW-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.34
Rot. Bonds6

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

methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate (PubChem CID 7202658) has the molecular formula C15H15NO5S2 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate
PubChem CID7202658
Molecular FormulaC15H15NO5S2
Molecular Weight353.42 g/mol
Exact Mass353.04
IUPAC Namemethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H15NO5S2/c1-21-15(18)12-7-9-22-14(12)16-13(17)8-10-23(19,20)11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,16,17)
InChIKeyZCEJMKGXKXJNSW-UHFFFAOYSA-N
XLogP2.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate (CID 7202658) is methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is ZCEJMKGXKXJNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S2/c1-21-15(18)12-7-9-22-14(12)16-13(17)8-10-23(19,20)11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3,(H,16,17).
What are the key properties of methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate?
methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 7202658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).