(1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol

C19H20FN3O2S — CID 170973385

IUPAC(1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol
SMILESC[C@@H](O)c1ccc(F)cc1-c1nn(C)nc1Cc1cc2c(s1)CCOC2
InChIInChI=1S/C19H20FN3O2S/c1-11(24)15-4-3-13(20)8-16(15)19-17(21-23(2)22-19)9-14-7-12-10-25-6-5-18(12)26-14/h3-4,7-8,11,24H,5-6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyZYXHTNZCZSJEJA-LLVKDONJSA-N
MW373.45 g/mol
LogP3.40
Rot. Bonds4

About (1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol

(1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol (PubChem CID 170973385) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is (1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol
PubChem CID170973385
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC Name(1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol
SMILESC[C@@H](O)c1ccc(F)cc1-c1nn(C)nc1Cc1cc2c(s1)CCOC2
InChIInChI=1S/C19H20FN3O2S/c1-11(24)15-4-3-13(20)8-16(15)19-17(21-23(2)22-19)9-14-7-12-10-25-6-5-18(12)26-14/h3-4,7-8,11,24H,5-6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyZYXHTNZCZSJEJA-LLVKDONJSA-N
XLogP3.40
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol?
The IUPAC name of (1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol (CID 170973385) is (1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol.
What is the SMILES notation for (1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol?
The canonical SMILES for (1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol is C[C@@H](O)c1ccc(F)cc1-c1nn(C)nc1Cc1cc2c(s1)CCOC2.
What is the InChIKey of (1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol?
The InChIKey is ZYXHTNZCZSJEJA-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c1-11(24)15-4-3-13(20)8-16(15)19-17(21-23(2)22-19)9-14-7-12-10-25-6-5-18(12)26-14/h3-4,7-8,11,24H,5-6,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol?
(1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol has a molecular weight of 373.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[5-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethyl)-2-methyltriazol-4-yl]-4-fluorophenyl]ethanol is sourced from PubChem (CID 170973385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).