N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide

C20H16N2OS3 — CID 74762753

IUPACN-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
SMILESCSSc1ccc(C(=O)NCc2ccc3sccc3c2)c2cccnc12
InChIInChI=1S/C20H16N2OS3/c1-24-26-18-7-5-16(15-3-2-9-21-19(15)18)20(23)22-12-13-4-6-17-14(11-13)8-10-25-17/h2-11H,12H2,1H3,(H,22,23)
InChIKeyXIZYYFUGFJPKQV-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.75
Rot. Bonds5

About N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide

N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide (PubChem CID 74762753) has the molecular formula C20H16N2OS3 and a molecular weight of 396.56 g/mol. Its IUPAC name is N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
PubChem CID74762753
Molecular FormulaC20H16N2OS3
Molecular Weight396.56 g/mol
Exact Mass396.04
IUPAC NameN-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
SMILESCSSc1ccc(C(=O)NCc2ccc3sccc3c2)c2cccnc12
InChIInChI=1S/C20H16N2OS3/c1-24-26-18-7-5-16(15-3-2-9-21-19(15)18)20(23)22-12-13-4-6-17-14(11-13)8-10-25-17/h2-11H,12H2,1H3,(H,22,23)
InChIKeyXIZYYFUGFJPKQV-UHFFFAOYSA-N
XLogP5.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-indazol-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 74762755
N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 90112316
N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 90112826
N-(1-benzothiophen-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131922995
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]quinoline-7-carboxamide
CID 18372541
8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide
CID 74762751
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
CID 25487904
N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[5-[(5-acetamido-6-amino-6-oxohexyl)carbamoyl]quinolin-8-yl]disulfanyl]quinoline-5-carboxamide
CID 144616698
2-[(1S)-1-acetamido-2-methylpropyl]-N-(1-benzothiophen-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 171913662
S-methyl N-(1-benzothiophen-6-ylmethyl)carbamothioate
CID 163420802
methyl 8-methylsulfanylquinoline-5-carboxylate
CID 14874964
8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide
CID 90112695

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide?
The IUPAC name of N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide (CID 74762753) is N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide?
The canonical SMILES for N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide is CSSc1ccc(C(=O)NCc2ccc3sccc3c2)c2cccnc12.
What is the InChIKey of N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide?
The InChIKey is XIZYYFUGFJPKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS3/c1-24-26-18-7-5-16(15-3-2-9-21-19(15)18)20(23)22-12-13-4-6-17-14(11-13)8-10-25-17/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide?
N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide is sourced from PubChem (CID 74762753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).