2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol

C23H25ClF2N4O3S — CID 164725661

IUPAC2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)cc1
InChIInChI=1S/C23H25ClF2N4O3S/c1-13-8-22(21-16(7-20(24)34-21)23(25,26)12-33-22)9-17(27-13)18-10-30(29-28-18)11-19(31)14-3-5-15(32-2)6-4-14/h3-7,10,13,17,19,27,31H,8-9,11-12H2,1-2H3/t13-,17-,19?,22-/m0/s1
InChIKeyISUKNMQFNSMTEQ-VUVBYMSZSA-N
MW510.99 g/mol
LogP4.57
Rot. Bonds5

About 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol

2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol (PubChem CID 164725661) has the molecular formula C23H25ClF2N4O3S and a molecular weight of 510.99 g/mol. Its IUPAC name is 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol
PubChem CID164725661
Molecular FormulaC23H25ClF2N4O3S
Molecular Weight510.99 g/mol
Exact Mass510.13
IUPAC Name2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(O)Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)cc1
InChIInChI=1S/C23H25ClF2N4O3S/c1-13-8-22(21-16(7-20(24)34-21)23(25,26)12-33-22)9-17(27-13)18-10-30(29-28-18)11-19(31)14-3-5-15(32-2)6-4-14/h3-7,10,13,17,19,27,31H,8-9,11-12H2,1-2H3/t13-,17-,19?,22-/m0/s1
InChIKeyISUKNMQFNSMTEQ-VUVBYMSZSA-N
XLogP4.57
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol?
The IUPAC name of 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol (CID 164725661) is 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol.
What is the SMILES notation for 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol?
The canonical SMILES for 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol is COc1ccc(C(O)Cn2cc([C@@H]3C[C@]4(C[C@H](C)N3)OCC(F)(F)c3cc(Cl)sc34)nn2)cc1.
What is the InChIKey of 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol?
The InChIKey is ISUKNMQFNSMTEQ-VUVBYMSZSA-N. The full InChI is InChI=1S/C23H25ClF2N4O3S/c1-13-8-22(21-16(7-20(24)34-21)23(25,26)12-33-22)9-17(27-13)18-10-30(29-28-18)11-19(31)14-3-5-15(32-2)6-4-14/h3-7,10,13,17,19,27,31H,8-9,11-12H2,1-2H3/t13-,17-,19?,22-/m0/s1.
What are the key properties of 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol?
2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol has a molecular weight of 510.99 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-1-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 164725661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).