5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide

C21H21N5O3S3 — CID 100767111

IUPAC5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCN(c1ccc2sc(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C21H21N5O3S3/c1-26(32(2,28)29)16-8-9-17-15(12-16)13-18(31-17)20(27)22-10-11-30-21-23-19(24-25-21)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyDNLRDAHNXHZTGD-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.60
Rot. Bonds8

About 5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide

5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 100767111) has the molecular formula C21H21N5O3S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is 5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID100767111
Molecular FormulaC21H21N5O3S3
Molecular Weight487.63 g/mol
Exact Mass487.08
IUPAC Name5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCN(c1ccc2sc(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)cc2c1)S(C)(=O)=O
InChIInChI=1S/C21H21N5O3S3/c1-26(32(2,28)29)16-8-9-17-15(12-16)13-18(31-17)20(27)22-10-11-30-21-23-19(24-25-21)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyDNLRDAHNXHZTGD-UHFFFAOYSA-N
XLogP3.60
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810473
2-[ethylsulfonyl(methyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100784702
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100788288
1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
CID 100765088
2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100794918
N-(3,5-dimethylphenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810624
5-[benzenesulfonyl(methyl)amino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 50810295
2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789656
N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 56745283
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
CID 133255226
(2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
CID 100766764
2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795005

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide (CID 100767111) is 5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide is CN(c1ccc2sc(C(=O)NCCSc3n[nH]c(-c4ccccc4)n3)cc2c1)S(C)(=O)=O.
What is the InChIKey of 5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DNLRDAHNXHZTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S3/c1-26(32(2,28)29)16-8-9-17-15(12-16)13-18(31-17)20(27)22-10-11-30-21-23-19(24-25-21)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,22,27)(H,23,24,25).
What are the key properties of 5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide?
5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 100767111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).