methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate

C17H15NO4S2 — CID 1479976

IUPACmethyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2s1
InChIInChI=1S/C17H15NO4S2/c1-11-3-6-14(7-4-11)24(20,21)18-13-5-8-15-12(9-13)10-16(23-15)17(19)22-2/h3-10,18H,1-2H3
InChIKeyUCIKKNUBRVPSHT-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.80
Rot. Bonds4

About methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate

methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate (PubChem CID 1479976) has the molecular formula C17H15NO4S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
PubChem CID1479976
Molecular FormulaC17H15NO4S2
Molecular Weight361.44 g/mol
Exact Mass361.04
IUPAC Namemethyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2s1
InChIInChI=1S/C17H15NO4S2/c1-11-3-6-14(7-4-11)24(20,21)18-13-5-8-15-12(9-13)10-16(23-15)17(19)22-2/h3-10,18H,1-2H3
InChIKeyUCIKKNUBRVPSHT-UHFFFAOYSA-N
XLogP3.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(5-fluoro-3-methylbenzo[b]thiophene-2-sulfonylamino)-3-methanesulfonylbenzoate
CID 9825353
3-Methanesulfonyl-4-(3-methyl-benzo[b]thiophene-2-sulfonylamino)-benzoic acid methyl ester
CID 12045140
4-(3,5-Dimethyl-benzo[b]thiophene-2-sulfonylamino)-3-methanesulfonyl-benzoic acid methyl ester
CID 22041455
3-[(3-Methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
CID 56929810
Methyl 5-amino-1-benzothiophene-2-carboxylate
CID 2824064
Methyl 3-{[4-(dimethylamino)phenyl]sulfamoyl}-4-fluoro-1-benzothiophene-2-carboxylate
CID 16026481
Methyl 3-[(4-ethylphenyl)sulfamoyl]-4-phenylthiophene-2-carboxylate
CID 16026517
Methyl 3-[(2,3-dimethylphenyl)sulfamoyl]-4-phenylthiophene-2-carboxylate
CID 16026521
Ethyl 3-[(4-ethylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16034548
Methyl 3-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 66799792
ethyl 3-(N-(4-(dimethylamino)phenyl)sulfamoyl)benzo[b]thiophene-2-carboxylate
CID 16026430
Ethyl 4-fluoro-3-[(2-fluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16026491

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate (CID 1479976) is methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2s1.
What is the InChIKey of methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is UCIKKNUBRVPSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S2/c1-11-3-6-14(7-4-11)24(20,21)18-13-5-8-15-12(9-13)10-16(23-15)17(19)22-2/h3-10,18H,1-2H3.
What are the key properties of methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate?
methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 1479976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).