methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate

C12H11NO4S2 — CID 2778504

IUPACmethyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C12H11NO4S2/c1-17-12(14)11-10(13)9(7-18-11)19(15,16)8-5-3-2-4-6-8/h2-7H,13H2,1H3
InChIKeyRMDFXHNYCGZJPT-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.95
Rot. Bonds3

About methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate

methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate (PubChem CID 2778504) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate
PubChem CID2778504
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Namemethyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C12H11NO4S2/c1-17-12(14)11-10(13)9(7-18-11)19(15,16)8-5-3-2-4-6-8/h2-7H,13H2,1H3
InChIKeyRMDFXHNYCGZJPT-UHFFFAOYSA-N
XLogP1.95
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate (CID 2778504) is methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate is COC(=O)c1scc(S(=O)(=O)c2ccccc2)c1N.
What is the InChIKey of methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate?
The InChIKey is RMDFXHNYCGZJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c1-17-12(14)11-10(13)9(7-18-11)19(15,16)8-5-3-2-4-6-8/h2-7H,13H2,1H3.
What are the key properties of methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate?
methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(benzenesulfonyl)thiophene-2-carboxylate is sourced from PubChem (CID 2778504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).