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

C18H24ClNO3S — CID 164725739

IUPACethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1[C@@H]1C[C@]2(C[C@H](C)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H24ClNO3S/c1-3-22-17(21)13-7-12(13)14-9-18(8-10(2)20-14)16-11(4-5-23-18)6-15(19)24-16/h6,10,12-14,20H,3-5,7-9H2,1-2H3/t10-,12?,13?,14-,18-/m0/s1
InChIKeyGCCOUIGDIQFDMM-QQELZZIUSA-N
MW369.91 g/mol
LogP3.51
Rot. Bonds3

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

ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate (PubChem CID 164725739) has the molecular formula C18H24ClNO3S and a molecular weight of 369.91 g/mol. Its IUPAC name is ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate
PubChem CID164725739
Molecular FormulaC18H24ClNO3S
Molecular Weight369.91 g/mol
Exact Mass369.12
IUPAC Nameethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1[C@@H]1C[C@]2(C[C@H](C)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H24ClNO3S/c1-3-22-17(21)13-7-12(13)14-9-18(8-10(2)20-14)16-11(4-5-23-18)6-15(19)24-16/h6,10,12-14,20H,3-5,7-9H2,1-2H3/t10-,12?,13?,14-,18-/m0/s1
InChIKeyGCCOUIGDIQFDMM-QQELZZIUSA-N
XLogP3.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.91
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate (CID 164725739) is ethyl 2-[(2'S,6'S,7S)-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 ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1[C@@H]1C[C@]2(C[C@H](C)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate?
The InChIKey is GCCOUIGDIQFDMM-QQELZZIUSA-N. The full InChI is InChI=1S/C18H24ClNO3S/c1-3-22-17(21)13-7-12(13)14-9-18(8-10(2)20-14)16-11(4-5-23-18)6-15(19)24-16/h6,10,12-14,20H,3-5,7-9H2,1-2H3/t10-,12?,13?,14-,18-/m0/s1.
What are the key properties of ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate?
ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate has a molecular weight of 369.91 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 164725739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).