N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide

C22H21N3O3S3 — CID 70883569

IUPACN-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1cc2cccc(NS(=O)(=O)c3cccs3)c2[nH]1
InChIInChI=1S/C22H21N3O3S3/c26-22(23-11-13-29-15-16-6-2-1-3-7-16)19-14-17-8-4-9-18(21(17)24-19)25-31(27,28)20-10-5-12-30-20/h1-10,12,14,24-25H,11,13,15H2,(H,23,26)
InChIKeyLOUPHLBRKUFPEC-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.69
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide

N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide (PubChem CID 70883569) has the molecular formula C22H21N3O3S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide
PubChem CID70883569
Molecular FormulaC22H21N3O3S3
Molecular Weight471.63 g/mol
Exact Mass471.07
IUPAC NameN-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1cc2cccc(NS(=O)(=O)c3cccs3)c2[nH]1
InChIInChI=1S/C22H21N3O3S3/c26-22(23-11-13-29-15-16-6-2-1-3-7-16)19-14-17-8-4-9-18(21(17)24-19)25-31(27,28)20-10-5-12-30-20/h1-10,12,14,24-25H,11,13,15H2,(H,23,26)
InChIKeyLOUPHLBRKUFPEC-UHFFFAOYSA-N
XLogP4.69
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide
CID 9470319
N-(2-benzylsulfanylethyl)-4-chloro-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 4285885
4-benzylsulfanyl-4-[[[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 67486810
N-[2-[(2-benzylsulfanylpropanoylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 55792346
N-(2-benzylsulfanylethyl)naphthalene-1-carboxamide
CID 18287141
N-(2-benzylsulfanylethyl)-2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)acetamide
CID 30263213
N-[2-(4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-yl]thiophene-2-sulfonamide
CID 11978594
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 3949074
N-[2-[[[3-(methoxymethyl)benzoyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 26248424
4-(benzenesulfonamido)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126414764
N-(2-pyridin-2-ylethyl)-3-(thiophen-2-ylsulfonylamino)naphthalene-2-carboxamide
CID 24628570
7-(thiophen-2-ylsulfanylamino)-1H-indole-2-carboxylic acid
CID 126635122

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide (CID 70883569) is N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide is O=C(NCCSCc1ccccc1)c1cc2cccc(NS(=O)(=O)c3cccs3)c2[nH]1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide?
The InChIKey is LOUPHLBRKUFPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S3/c26-22(23-11-13-29-15-16-6-2-1-3-7-16)19-14-17-8-4-9-18(21(17)24-19)25-31(27,28)20-10-5-12-30-20/h1-10,12,14,24-25H,11,13,15H2,(H,23,26).
What are the key properties of N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide?
N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide has a molecular weight of 471.63 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-7-(thiophen-2-ylsulfonylamino)-1H-indole-2-carboxamide is sourced from PubChem (CID 70883569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).