2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C16H20ClN3OS — CID 164725530

IUPAC2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC1CC2(CC(c3cn(C)cn3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C16H20ClN3OS/c1-10-6-16(7-12(19-10)13-8-20(2)9-18-13)15-11(3-4-21-16)5-14(17)22-15/h5,8-10,12,19H,3-4,6-7H2,1-2H3
InChIKeyNQEFUNKJZYPTGS-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.42
Rot. Bonds1

About 2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725530) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725530
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC1CC2(CC(c3cn(C)cn3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C16H20ClN3OS/c1-10-6-16(7-12(19-10)13-8-20(2)9-18-13)15-11(3-4-21-16)5-14(17)22-15/h5,8-10,12,19H,3-4,6-7H2,1-2H3
InChIKeyNQEFUNKJZYPTGS-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164725530) is 2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CC1CC2(CC(c3cn(C)cn3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of 2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is NQEFUNKJZYPTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-10-6-16(7-12(19-10)13-8-20(2)9-18-13)15-11(3-4-21-16)5-14(17)22-15/h5,8-10,12,19H,3-4,6-7H2,1-2H3.
What are the key properties of 2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-2'-methyl-6'-(1-methylimidazol-4-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-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).