5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H26N2O4S2 — CID 55372717

IUPAC5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1
InChIInChI=1S/C21H26N2O4S2/c1-15-2-7-19-17(12-15)13-20(28-19)21(24)22-14-16-3-5-18(6-4-16)29(25,26)23-8-10-27-11-9-23/h3-6,13,15H,2,7-12,14H2,1H3,(H,22,24)
InChIKeySBAUULURJOPJDN-UHFFFAOYSA-N
MW434.58 g/mol
LogP2.82
Rot. Bonds5

About 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 55372717) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID55372717
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Name5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1
InChIInChI=1S/C21H26N2O4S2/c1-15-2-7-19-17(12-15)13-20(28-19)21(24)22-14-16-3-5-18(6-4-16)29(25,26)23-8-10-27-11-9-23/h3-6,13,15H,2,7-12,14H2,1H3,(H,22,24)
InChIKeySBAUULURJOPJDN-UHFFFAOYSA-N
XLogP2.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195
N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 55395846
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]thiophene-2-carboxamide
CID 27861900
4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120541597
(5S)-5-methyl-N-(4-morpholin-4-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2526469
[4-(benzenesulfonyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 9368666
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]cyclopropanecarboxamide
CID 17436529
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 4793776
(5S)-5-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52503977
4-(diethylsulfamoyl)-1-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 16574135
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 17447617
2,6-difluoro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzamide
CID 51189803

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 55372717) is 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCc2sc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2C1.
What is the InChIKey of 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SBAUULURJOPJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-15-2-7-19-17(12-15)13-20(28-19)21(24)22-14-16-3-5-18(6-4-16)29(25,26)23-8-10-27-11-9-23/h3-6,13,15H,2,7-12,14H2,1H3,(H,22,24).
What are the key properties of 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55372717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).