3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C18H15N7S2 — CID 155540679

IUPAC3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc2c(c1)cc(C1CC(c3cccs3)=NN1C(N)=S)c1nnnn12
InChIInChI=1S/C18H15N7S2/c1-10-4-5-14-11(7-10)8-12(17-20-22-23-24(14)17)15-9-13(16-3-2-6-27-16)21-25(15)18(19)26/h2-8,15H,9H2,1H3,(H2,19,26)
InChIKeyXUGPXNKFWBAPDL-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.04
Rot. Bonds2

About 3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 155540679) has the molecular formula C18H15N7S2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID155540679
Molecular FormulaC18H15N7S2
Molecular Weight393.50 g/mol
Exact Mass393.08
IUPAC Name3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc2c(c1)cc(C1CC(c3cccs3)=NN1C(N)=S)c1nnnn12
InChIInChI=1S/C18H15N7S2/c1-10-4-5-14-11(7-10)8-12(17-20-22-23-24(14)17)15-9-13(16-3-2-6-27-16)21-25(15)18(19)26/h2-8,15H,9H2,1H3,(H2,19,26)
InChIKeyXUGPXNKFWBAPDL-UHFFFAOYSA-N
XLogP3.04
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327
(3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 94036582
[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3811140
5-(4-methylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524965
3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3143569
N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-(thiophen-2-ylmethyl)morpholine-4-carboxamide
CID 3216778
4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7390141
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 41217656
N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-N-(thiophen-2-ylmethyl)furan-2-carboxamide
CID 645364
1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 1466444
1-(3-anthracen-9-yl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 132961945

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 155540679) is 3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc2c(c1)cc(C1CC(c3cccs3)=NN1C(N)=S)c1nnnn12.
What is the InChIKey of 3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is XUGPXNKFWBAPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7S2/c1-10-4-5-14-11(7-10)8-12(17-20-22-23-24(14)17)15-9-13(16-3-2-6-27-16)21-25(15)18(19)26/h2-8,15H,9H2,1H3,(H2,19,26).
What are the key properties of 3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 393.50 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 155540679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).