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

C19H16N4O2S2 — CID 1008889

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)s1
InChIInChI=1S/C19H16N4O2S2/c1-3-26-19-23-22-18(27-19)21-17(24)13-10-15(16-9-8-11(2)25-16)20-14-7-5-4-6-12(13)14/h4-10H,3H2,1-2H3,(H,21,22,24)
InChIKeyLSYJPFYZTYRLPQ-UHFFFAOYSA-N
MW396.50 g/mol
LogP5.02
Rot. Bonds5

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide (PubChem CID 1008889) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
PubChem CID1008889
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
SMILESCCSc1nnc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)s1
InChIInChI=1S/C19H16N4O2S2/c1-3-26-19-23-22-18(27-19)21-17(24)13-10-15(16-9-8-11(2)25-16)20-14-7-5-4-6-12(13)14/h4-10H,3H2,1-2H3,(H,21,22,24)
InChIKeyLSYJPFYZTYRLPQ-UHFFFAOYSA-N
XLogP5.02
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 55.02
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-(5-methylfuran-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide (CID 1008889) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide is CCSc1nnc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide?
The InChIKey is LSYJPFYZTYRLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c1-3-26-19-23-22-18(27-19)21-17(24)13-10-15(16-9-8-11(2)25-16)20-14-7-5-4-6-12(13)14/h4-10H,3H2,1-2H3,(H,21,22,24).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 5.02, 5 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-(5-methylfuran-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 1008889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).