(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]

C16H20ClN3OS — CID 164725631

IUPAC(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]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3ccn(C)n3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C16H20ClN3OS/c1-10-8-16(9-13(18-10)12-3-5-20(2)19-12)15-11(4-6-21-16)7-14(17)22-15/h3,5,7,10,13,18H,4,6,8-9H2,1-2H3/t10-,13-,16-/m0/s1
InChIKeyDVRVVHCFNBKXTL-NKFCBESUSA-N
MW337.88 g/mol
LogP3.42
Rot. Bonds1

About (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]

(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] (PubChem CID 164725631) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID164725631
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name(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]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3ccn(C)n3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C16H20ClN3OS/c1-10-8-16(9-13(18-10)12-3-5-20(2)19-12)15-11(4-6-21-16)7-14(17)22-15/h3,5,7,10,13,18H,4,6,8-9H2,1-2H3/t10-,13-,16-/m0/s1
InChIKeyDVRVVHCFNBKXTL-NKFCBESUSA-N
XLogP3.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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] with MolForge

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Related Compounds

2-chloro-2'-methyl-6'-(2-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726138
2-chloro-2'-methyl-6'-pyridazin-4-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726140
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(6-methyl-3-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726085
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine
CID 164726164
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]pyrimidin-2-amine
CID 164725799
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methylpyrazin-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726079
5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-N-methylpyrimidin-2-amine
CID 164725678
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 165027170
(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'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725721
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-[5-(trifluoromethyl)-1H-imidazol-2-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 167024285
5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one
CID 164980481

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C[C@H]1C[C@@]2(C[C@@H](c3ccn(C)n3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of (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]?
The InChIKey is DVRVVHCFNBKXTL-NKFCBESUSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-10-8-16(9-13(18-10)12-3-5-20(2)19-12)15-11(4-6-21-16)7-14(17)22-15/h3,5,7,10,13,18H,4,6,8-9H2,1-2H3/t10-,13-,16-/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 337.88 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 164725631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).