(6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one

C15H13F2N3O2S — CID 165135479

IUPAC(6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)CCC[C@@]2(O)C(F)F
InChIInChI=1S/C15H13F2N3O2S/c16-14(17)15(22)3-1-2-8-9-4-10(7-5-18-19-6-7)23-11(9)13(21)20-12(8)15/h4-6,14,22H,1-3H2,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyMTAGBVQVVIMUBC-HNNXBMFYSA-N
MW337.35 g/mol
LogP2.77
Rot. Bonds2

About (6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one

(6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one (PubChem CID 165135479) has the molecular formula C15H13F2N3O2S and a molecular weight of 337.35 g/mol. Its IUPAC name is (6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name(6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one
PubChem CID165135479
Molecular FormulaC15H13F2N3O2S
Molecular Weight337.35 g/mol
Exact Mass337.07
IUPAC Name(6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one
SMILESO=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)CCC[C@@]2(O)C(F)F
InChIInChI=1S/C15H13F2N3O2S/c16-14(17)15(22)3-1-2-8-9-4-10(7-5-18-19-6-7)23-11(9)13(21)20-12(8)15/h4-6,14,22H,1-3H2,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyMTAGBVQVVIMUBC-HNNXBMFYSA-N
XLogP2.77
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The IUPAC name of (6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one (CID 165135479) is (6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one.
What is the SMILES notation for (6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The canonical SMILES for (6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one is O=c1[nH]c2c(c3cc(-c4cn[nH]c4)sc13)CCC[C@@]2(O)C(F)F.
What is the InChIKey of (6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one?
The InChIKey is MTAGBVQVVIMUBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13F2N3O2S/c16-14(17)15(22)3-1-2-8-9-4-10(7-5-18-19-6-7)23-11(9)13(21)20-12(8)15/h4-6,14,22H,1-3H2,(H,18,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one?
(6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one has a molecular weight of 337.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(difluoromethyl)-6-hydroxy-2-(1H-pyrazol-4-yl)-5,7,8,9-tetrahydrothieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 165135479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).