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

C17H22ClNO3S — CID 164725577

IUPACmethyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C2CC3(CC(C)N2)OCCc2cc(Cl)sc23)CC1
InChIInChI=1S/C17H22ClNO3S/c1-10-8-17(14-11(3-6-22-17)7-13(18)23-14)9-12(19-10)16(4-5-16)15(20)21-2/h7,10,12,19H,3-6,8-9H2,1-2H3
InChIKeyQWMQYZYNXUWWBC-UHFFFAOYSA-N
MW355.89 g/mol
LogP3.26
Rot. Bonds2

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

methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate (PubChem CID 164725577) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate
PubChem CID164725577
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Namemethyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C2CC3(CC(C)N2)OCCc2cc(Cl)sc23)CC1
InChIInChI=1S/C17H22ClNO3S/c1-10-8-17(14-11(3-6-22-17)7-13(18)23-14)9-12(19-10)16(4-5-16)15(20)21-2/h7,10,12,19H,3-6,8-9H2,1-2H3
InChIKeyQWMQYZYNXUWWBC-UHFFFAOYSA-N
XLogP3.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate (CID 164725577) is methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate is COC(=O)C1(C2CC3(CC(C)N2)OCCc2cc(Cl)sc23)CC1.
What is the InChIKey of methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate?
The InChIKey is QWMQYZYNXUWWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-10-8-17(14-11(3-6-22-17)7-13(18)23-14)9-12(19-10)16(4-5-16)15(20)21-2/h7,10,12,19H,3-6,8-9H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate?
methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate has a molecular weight of 355.89 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 164725577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).