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

C16H17NO5S2 — CID 7202660

IUPACethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO5S2/c1-2-22-16(19)13-8-10-23-15(13)17-14(18)9-11-24(20,21)12-6-4-3-5-7-12/h3-8,10H,2,9,11H2,1H3,(H,17,18)
InChIKeyQCUWKGDFUQJZJX-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.73
Rot. Bonds7

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

ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate (PubChem CID 7202660) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate
PubChem CID7202660
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Nameethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO5S2/c1-2-22-16(19)13-8-10-23-15(13)17-14(18)9-11-24(20,21)12-6-4-3-5-7-12/h3-8,10H,2,9,11H2,1H3,(H,17,18)
InChIKeyQCUWKGDFUQJZJX-UHFFFAOYSA-N
XLogP2.73
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate (CID 7202660) is ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is QCUWKGDFUQJZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-2-22-16(19)13-8-10-23-15(13)17-14(18)9-11-24(20,21)12-6-4-3-5-7-12/h3-8,10H,2,9,11H2,1H3,(H,17,18).
What are the key properties of ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate?
ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(benzenesulfonyl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 7202660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).