2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C23H24ClN3O2S — CID 164725702

IUPAC2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOc1ccccc1-c1ncc(C2CC3(CC(C)N2)OCCc2cc(Cl)sc23)cn1
InChIInChI=1S/C23H24ClN3O2S/c1-14-10-23(21-15(7-8-29-23)9-20(24)30-21)11-18(27-14)16-12-25-22(26-13-16)17-5-3-4-6-19(17)28-2/h3-6,9,12-14,18,27H,7-8,10-11H2,1-2H3
InChIKeyHSWZNZQDIGVQQA-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.15
Rot. Bonds3

About 2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725702) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725702
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOc1ccccc1-c1ncc(C2CC3(CC(C)N2)OCCc2cc(Cl)sc23)cn1
InChIInChI=1S/C23H24ClN3O2S/c1-14-10-23(21-15(7-8-29-23)9-20(24)30-21)11-18(27-14)16-12-25-22(26-13-16)17-5-3-4-6-19(17)28-2/h3-6,9,12-14,18,27H,7-8,10-11H2,1-2H3
InChIKeyHSWZNZQDIGVQQA-UHFFFAOYSA-N
XLogP5.15
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164725702) is 2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is COc1ccccc1-c1ncc(C2CC3(CC(C)N2)OCCc2cc(Cl)sc23)cn1.
What is the InChIKey of 2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is HSWZNZQDIGVQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-14-10-23(21-15(7-8-29-23)9-20(24)30-21)11-18(27-14)16-12-25-22(26-13-16)17-5-3-4-6-19(17)28-2/h3-6,9,12-14,18,27H,7-8,10-11H2,1-2H3.
What are the key properties of 2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 441.98 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2'-[2-(2-methoxyphenyl)pyrimidin-5-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).