4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol

C19H22ClN4O2S+ — CID 169137755

IUPAC4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol
SMILESOc1ccc(N2C=C([C@@H]3CC4(CCN3)OCCc3cc(Cl)sc34)N[NH2+]2)cc1
InChIInChI=1S/C19H21ClN4O2S/c20-17-9-12-5-8-26-19(18(12)27-17)6-7-21-15(10-19)16-11-24(23-22-16)13-1-3-14(25)4-2-13/h1-4,9,11,15,21-23,25H,5-8,10H2/p+1/t15-,19?/m0/s1
InChIKeyDHBMNOMBQKUHTD-FUKCDUGKSA-O
MW405.93 g/mol
LogP1.97
Rot. Bonds2

About 4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol

4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol (PubChem CID 169137755) has the molecular formula C19H22ClN4O2S+ and a molecular weight of 405.93 g/mol. Its IUPAC name is 4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol.

Molecular Properties

Compound Name4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol
PubChem CID169137755
Molecular FormulaC19H22ClN4O2S+
Molecular Weight405.93 g/mol
Exact Mass405.11
IUPAC Name4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol
SMILESOc1ccc(N2C=C([C@@H]3CC4(CCN3)OCCc3cc(Cl)sc34)N[NH2+]2)cc1
InChIInChI=1S/C19H21ClN4O2S/c20-17-9-12-5-8-26-19(18(12)27-17)6-7-21-15(10-19)16-11-24(23-22-16)13-1-3-14(25)4-2-13/h1-4,9,11,15,21-23,25H,5-8,10H2/p+1/t15-,19?/m0/s1
InChIKeyDHBMNOMBQKUHTD-FUKCDUGKSA-O
XLogP1.97
TPSA73.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2'S,7S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]benzamide
CID 169137573
(2'S)-2-methyl-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169137695
(2'S,6'R)-2-chloro-2',6'-dicyclopropylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 163838810
N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine
CID 169137643
2-chloro-2'-methyl-6'-(2-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726138
1-[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169140386
(2'S,7R)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139778
(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725563
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725631
2-chloro-2'-methyl-6'-pyridazin-4-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726140
N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
CID 170128898
(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile
CID 169139950

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol?
The IUPAC name of 4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol (CID 169137755) is 4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol.
What is the SMILES notation for 4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol?
The canonical SMILES for 4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol is Oc1ccc(N2C=C([C@@H]3CC4(CCN3)OCCc3cc(Cl)sc34)N[NH2+]2)cc1.
What is the InChIKey of 4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol?
The InChIKey is DHBMNOMBQKUHTD-FUKCDUGKSA-O. The full InChI is InChI=1S/C19H21ClN4O2S/c20-17-9-12-5-8-26-19(18(12)27-17)6-7-21-15(10-19)16-11-24(23-22-16)13-1-3-14(25)4-2-13/h1-4,9,11,15,21-23,25H,5-8,10H2/p+1/t15-,19?/m0/s1.
What are the key properties of 4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol?
4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol has a molecular weight of 405.93 g/mol, XLogP of 1.97, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2'S)-2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-1,2-dihydrotriazol-2-ium-3-yl]phenol is sourced from PubChem (CID 169137755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).