N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide

C21H18N4O2S2 — CID 1371395

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)s1
InChIInChI=1S/C21H18N4O2S2/c1-3-28-21-25-24-20(29-21)23-19(26)16-12-18(13-8-10-14(27-2)11-9-13)22-17-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3,(H,23,24,26)
InChIKeyFNLWPXZBHZEUHY-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.13
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 1371395) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID1371395
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)s1
InChIInChI=1S/C21H18N4O2S2/c1-3-28-21-25-24-20(29-21)23-19(26)16-12-18(13-8-10-14(27-2)11-9-13)22-17-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3,(H,23,24,26)
InChIKeyFNLWPXZBHZEUHY-UHFFFAOYSA-N
XLogP5.13
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 1371395) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide is CCSc1nnc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is FNLWPXZBHZEUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-3-28-21-25-24-20(29-21)23-19(26)16-12-18(13-8-10-14(27-2)11-9-13)22-17-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3,(H,23,24,26).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 422.54 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 1371395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).