5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one

C18H20ClNO2S — CID 164980481

IUPAC5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one
SMILESCC1CC2(CC(C3=CC=CC(=O)C3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H20ClNO2S/c1-11-9-18(17-13(5-6-22-18)8-16(19)23-17)10-15(20-11)12-3-2-4-14(21)7-12/h2-4,8,11,15,20H,5-7,9-10H2,1H3
InChIKeyFKFUORMTLIMDJP-UHFFFAOYSA-N
MW349.88 g/mol
LogP3.77
Rot. Bonds1

About 5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one

5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one (PubChem CID 164980481) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one
PubChem CID164980481
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one
SMILESCC1CC2(CC(C3=CC=CC(=O)C3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H20ClNO2S/c1-11-9-18(17-13(5-6-22-18)8-16(19)23-17)10-15(20-11)12-3-2-4-14(21)7-12/h2-4,8,11,15,20H,5-7,9-10H2,1H3
InChIKeyFKFUORMTLIMDJP-UHFFFAOYSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-N-methylpyrimidin-2-amine
CID 164725678
2-chloro-2'-methyl-6'-pyridazin-4-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726140
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
2-chloro-2'-methyl-6'-(2-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726138
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
(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
(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'-(6-methyl-2-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726128
methyl 2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate
CID 175919978

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 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) is 5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one is CC1CC2(CC(C3=CC=CC(=O)C3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of 5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is FKFUORMTLIMDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-11-9-18(17-13(5-6-22-18)8-16(19)23-17)10-15(20-11)12-3-2-4-14(21)7-12/h2-4,8,11,15,20H,5-7,9-10H2,1H3.
What are the key properties of 5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one?
5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 349.88 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 164980481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).