(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C14H18ClF2NO2S — CID 169138844

IUPAC(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCO[C@]1(C(F)F)CO[C@@]2(CCN[C@@H](C)C2)c2sc(Cl)cc21
InChIInChI=1S/C14H18ClF2NO2S/c1-8-6-13(3-4-18-8)11-9(5-10(15)21-11)14(19-2,7-20-13)12(16)17/h5,8,12,18H,3-4,6-7H2,1-2H3/t8-,13+,14+/m0/s1
InChIKeyQVKFOMGHSHVFGT-MCCGJVOXSA-N
MW337.82 g/mol
LogP3.51
Rot. Bonds2

About (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169138844) has the molecular formula C14H18ClF2NO2S and a molecular weight of 337.82 g/mol. Its IUPAC name is (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169138844
Molecular FormulaC14H18ClF2NO2S
Molecular Weight337.82 g/mol
Exact Mass337.07
IUPAC Name(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCO[C@]1(C(F)F)CO[C@@]2(CCN[C@@H](C)C2)c2sc(Cl)cc21
InChIInChI=1S/C14H18ClF2NO2S/c1-8-6-13(3-4-18-8)11-9(5-10(15)21-11)14(19-2,7-20-13)12(16)17/h5,8,12,18H,3-4,6-7H2,1-2H3/t8-,13+,14+/m0/s1
InChIKeyQVKFOMGHSHVFGT-MCCGJVOXSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.82
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 169138844) is (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is CO[C@]1(C(F)F)CO[C@@]2(CCN[C@@H](C)C2)c2sc(Cl)cc21.
What is the InChIKey of (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is QVKFOMGHSHVFGT-MCCGJVOXSA-N. The full InChI is InChI=1S/C14H18ClF2NO2S/c1-8-6-13(3-4-18-8)11-9(5-10(15)21-11)14(19-2,7-20-13)12(16)17/h5,8,12,18H,3-4,6-7H2,1-2H3/t8-,13+,14+/m0/s1.
What are the key properties of (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 337.82 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S,7R)-2-chloro-4-(difluoromethyl)-4-methoxy-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169138844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).