(5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H26N2O4S2 — CID 9470190

IUPAC(5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H26N2O4S2/c1-5-26-16-8-7-15(12-19(16)28(24,25)22(3)4)21-20(23)18-11-14-10-13(2)6-9-17(14)27-18/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyWLFVYQGVFOPCHZ-CYBMUJFWSA-N
MW422.57 g/mol
LogP3.77
Rot. Bonds6

About (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 9470190) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID9470190
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name(5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H26N2O4S2/c1-5-26-16-8-7-15(12-19(16)28(24,25)22(3)4)21-20(23)18-11-14-10-13(2)6-9-17(14)27-18/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyWLFVYQGVFOPCHZ-CYBMUJFWSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55395846
(5R)-N-[4-(dimethylsulfamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26196137
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9224061
(5R)-N-(2-ethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935040
(5R)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8838693
(5S)-5-methyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9224077
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 9470209
(5R)-5-methyl-N-(3-methylsulfonylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9071939
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 9224063
(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7946283
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 9470148

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 9470190) is (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCOc1ccc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is WLFVYQGVFOPCHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-5-26-16-8-7-15(12-19(16)28(24,25)22(3)4)21-20(23)18-11-14-10-13(2)6-9-17(14)27-18/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,21,23)/t13-/m1/s1.
What are the key properties of (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9470190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).