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

C14H18ClNO3S — CID 164725681

IUPACmethyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(C[C@H](C)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C14H18ClNO3S/c1-8-6-14(7-10(16-8)13(17)18-2)12-9(3-4-19-14)5-11(15)20-12/h5,8,10,16H,3-4,6-7H2,1-2H3/t8-,10-,14-/m0/s1
InChIKeyNMFLAOBRBSYGKP-BXGCZWRVSA-N
MW315.82 g/mol
LogP2.48
Rot. Bonds1

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

methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate (PubChem CID 164725681) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate
PubChem CID164725681
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Namemethyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(C[C@H](C)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C14H18ClNO3S/c1-8-6-14(7-10(16-8)13(17)18-2)12-9(3-4-19-14)5-11(15)20-12/h5,8,10,16H,3-4,6-7H2,1-2H3/t8-,10-,14-/m0/s1
InChIKeyNMFLAOBRBSYGKP-BXGCZWRVSA-N
XLogP2.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate?
The IUPAC name of methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate (CID 164725681) is methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate?
The canonical SMILES for methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate is COC(=O)[C@@H]1C[C@]2(C[C@H](C)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate?
The InChIKey is NMFLAOBRBSYGKP-BXGCZWRVSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-8-6-14(7-10(16-8)13(17)18-2)12-9(3-4-19-14)5-11(15)20-12/h5,8,10,16H,3-4,6-7H2,1-2H3/t8-,10-,14-/m0/s1.
What are the key properties of methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate?
methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate has a molecular weight of 315.82 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate is sourced from PubChem (CID 164725681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).