3-[[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]methyl]thiolane 1,1-dioxide

C19H23ClF2N4O3S2 — CID 164725845

IUPAC3-[[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]methyl]thiolane 1,1-dioxide
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC4CCS(=O)(=O)C4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C19H23ClF2N4O3S2/c1-11-5-18(17-13(4-16(20)30-17)19(21,22)10-29-18)6-14(23-11)15-8-26(25-24-15)7-12-2-3-31(27,28)9-12/h4,8,11-12,14,23H,2-3,5-7,9-10H2,1H3/t11-,12?,14-,18-/m0/s1
InChIKeyWQBVLODZYHVANM-VOFJSGGMSA-N
MW493.00 g/mol
LogP3.26
Rot. Bonds3

About 3-[[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]methyl]thiolane 1,1-dioxide

3-[[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]methyl]thiolane 1,1-dioxide (PubChem CID 164725845) has the molecular formula C19H23ClF2N4O3S2 and a molecular weight of 493.00 g/mol. Its IUPAC name is 3-[[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]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[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]methyl]thiolane 1,1-dioxide
PubChem CID164725845
Molecular FormulaC19H23ClF2N4O3S2
Molecular Weight493.00 g/mol
Exact Mass492.09
IUPAC Name3-[[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]methyl]thiolane 1,1-dioxide
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(CC4CCS(=O)(=O)C4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C19H23ClF2N4O3S2/c1-11-5-18(17-13(4-16(20)30-17)19(21,22)10-29-18)6-14(23-11)15-8-26(25-24-15)7-12-2-3-31(27,28)9-12/h4,8,11-12,14,23H,2-3,5-7,9-10H2,1H3/t11-,12?,14-,18-/m0/s1
InChIKeyWQBVLODZYHVANM-VOFJSGGMSA-N
XLogP3.26
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[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]methyl]thiolane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[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]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[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]methyl]thiolane 1,1-dioxide (CID 164725845) is 3-[[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]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[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]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[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]methyl]thiolane 1,1-dioxide is C[C@H]1C[C@@]2(C[C@@H](c3cn(CC4CCS(=O)(=O)C4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of 3-[[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]methyl]thiolane 1,1-dioxide?
The InChIKey is WQBVLODZYHVANM-VOFJSGGMSA-N. The full InChI is InChI=1S/C19H23ClF2N4O3S2/c1-11-5-18(17-13(4-16(20)30-17)19(21,22)10-29-18)6-14(23-11)15-8-26(25-24-15)7-12-2-3-31(27,28)9-12/h4,8,11-12,14,23H,2-3,5-7,9-10H2,1H3/t11-,12?,14-,18-/m0/s1.
What are the key properties of 3-[[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]methyl]thiolane 1,1-dioxide?
3-[[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]methyl]thiolane 1,1-dioxide has a molecular weight of 493.00 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[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]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 164725845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).