tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

C19H25ClN4O4S — CID 172560274

IUPACtert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESCn1cc([C@@H]2C[C@]3(CCN2C(=O)OC(C)(C)C)OCC(O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C19H25ClN4O4S/c1-18(2,3)28-17(26)24-6-5-19(8-13(24)12-9-23(4)22-21-12)16-11(7-15(20)29-16)14(25)10-27-19/h7,9,13-14,25H,5-6,8,10H2,1-4H3/t13-,14?,19-/m0/s1
InChIKeyOZTVXPZELSGALN-JGXRURKYSA-N
MW440.95 g/mol
LogP3.56
Rot. Bonds1

About tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate

tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (PubChem CID 172560274) has the molecular formula C19H25ClN4O4S and a molecular weight of 440.95 g/mol. Its IUPAC name is tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
PubChem CID172560274
Molecular FormulaC19H25ClN4O4S
Molecular Weight440.95 g/mol
Exact Mass440.13
IUPAC Nametert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
SMILESCn1cc([C@@H]2C[C@]3(CCN2C(=O)OC(C)(C)C)OCC(O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C19H25ClN4O4S/c1-18(2,3)28-17(26)24-6-5-19(8-13(24)12-9-23(4)22-21-12)16-11(7-15(20)29-16)14(25)10-27-19/h7,9,13-14,25H,5-6,8,10H2,1-4H3/t13-,14?,19-/m0/s1
InChIKeyOZTVXPZELSGALN-JGXRURKYSA-N
XLogP3.56
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl (2'S,7R)-2-chloro-4-hydroxy-2',3-dimethylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169139496
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725782
(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methylpyrazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 177273141
2,2,2-trifluoro-1-[(2'S,4S,7R)-4-hydroxy-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 169139591
2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139225
2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 175725299
tert-butyl (2'S,7S)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169140447
1-[(2'S,4S,6'S,7S)-2-chloro-2'-ethynyl-4-hydroxy-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]ethanone
CID 165070727
(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(trideuteriomethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol;2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];(2'S,4S,6'S,7R)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-7-ol
CID 164987267
tert-butyl (2S)-4-oxo-2-(1-trimethylsilyltriazol-4-yl)piperidine-1-carboxylate
CID 172560264
tert-butyl (2'S,7R)-2-chloro-3-formyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 169139532
tert-butyl (2S,4R)-2-methyl-4'-oxo-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate
CID 169138622

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate (CID 172560274) is tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is Cn1cc([C@@H]2C[C@]3(CCN2C(=O)OC(C)(C)C)OCC(O)c2cc(Cl)sc23)nn1.
What is the InChIKey of tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
The InChIKey is OZTVXPZELSGALN-JGXRURKYSA-N. The full InChI is InChI=1S/C19H25ClN4O4S/c1-18(2,3)28-17(26)24-6-5-19(8-13(24)12-9-23(4)22-21-12)16-11(7-15(20)29-16)14(25)10-27-19/h7,9,13-14,25H,5-6,8,10H2,1-4H3/t13-,14?,19-/m0/s1.
What are the key properties of tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate?
tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate has a molecular weight of 440.95 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S,7S)-2-chloro-4-hydroxy-2'-(1-methyltriazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 172560274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).