6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one

C21H19N3O2S — CID 165135668

IUPAC6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)CCCC2OCc1ccccc1
InChIInChI=1S/C21H19N3O2S/c25-21-20-16(9-18(27-20)14-10-22-23-11-14)15-7-4-8-17(19(15)24-21)26-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,17H,4,7-8,12H2,(H,22,23)(H,24,25)
InChIKeyONDFIAJQIVBMCO-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.57
Rot. Bonds4

About 6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one

6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 165135668) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
PubChem CID165135668
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)CCCC2OCc1ccccc1
InChIInChI=1S/C21H19N3O2S/c25-21-20-16(9-18(27-20)14-10-22-23-11-14)15-7-4-8-17(19(15)24-21)26-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,17H,4,7-8,12H2,(H,22,23)(H,24,25)
InChIKeyONDFIAJQIVBMCO-UHFFFAOYSA-N
XLogP4.57
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
CID 126790112
5-cyclohexyl-N-[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]thiophene-3-carboxamide
CID 164630111
N-[(2R)-2-ethoxy-2-phenylethyl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
CID 164633474
13-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135423
8,8-Difluoro-6-phenylmethoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
CID 165135433
(10S)-10-(difluoromethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135441
10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135450
8,8-difluoro-6-hydroxy-2-(1H-pyrazol-4-yl)-5,6,7,9-tetrahydrothieno[2,3-c]quinolin-4-one
CID 165135454
(10S)-10-[(1R)-1-fluoroethyl]-10-prop-2-enoxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135475
(10S)-10-(1,1-difluoroethyl)-10-hydroxy-4-(1H-pyrazol-4-yl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3-trien-7-one
CID 165135481
8,8-difluoro-6-methyl-6-phenylmethoxy-2-(1H-pyrazol-4-yl)-7,9-dihydro-5H-thieno[2,3-c]quinolin-4-one
CID 165135497
4-(1H-pyrazol-4-yl)-10-(trifluoromethyl)-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10-tetraen-7-one
CID 165135510

Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one (CID 165135668) is 6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one is O=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)CCCC2OCc1ccccc1.
What is the InChIKey of 6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is ONDFIAJQIVBMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c25-21-20-16(9-18(27-20)14-10-22-23-11-14)15-7-4-8-17(19(15)24-21)26-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,17H,4,7-8,12H2,(H,22,23)(H,24,25).
What are the key properties of 6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one?
6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 377.47 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-2-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 165135668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).