(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C17H21ClN2OS — CID 165027170

IUPAC(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC1=NCC([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)=C1
InChIInChI=1S/C17H21ClN2OS/c1-10-5-13(9-19-10)14-8-17(7-11(2)20-14)16-12(3-4-21-17)6-15(18)22-16/h5-6,11,14,20H,3-4,7-9H2,1-2H3/t11-,14-,17-/m0/s1
InChIKeyMBPKAYCNIQWBFR-YLVFBTJISA-N
MW336.89 g/mol
LogP3.71
Rot. Bonds1

About (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 165027170) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID165027170
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC1=NCC([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)=C1
InChIInChI=1S/C17H21ClN2OS/c1-10-5-13(9-19-10)14-8-17(7-11(2)20-14)16-12(3-4-21-17)6-15(18)22-16/h5-6,11,14,20H,3-4,7-9H2,1-2H3/t11-,14-,17-/m0/s1
InChIKeyMBPKAYCNIQWBFR-YLVFBTJISA-N
XLogP3.71
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Related Compounds

5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine
CID 164726164
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]pyrimidin-2-amine
CID 164725799
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(6-methyl-3-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726085
2-chloro-2'-methyl-6'-pyridazin-4-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726140
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(3-methylpyrazin-2-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726079
5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)cyclohexa-2,4-dien-1-one
CID 164980481
5-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-N-methylpyrimidin-2-amine
CID 164725678
2-chloro-2'-methyl-6'-(6-methyl-2-pyridinyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726128
2-chloro-2'-methyl-6'-(2-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726138
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylpyrazol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725631
(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725563
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-[6-(trifluoromethyl)-3-pyridinyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725721

Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 165027170) is (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CC1=NCC([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)=C1.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is MBPKAYCNIQWBFR-YLVFBTJISA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-10-5-13(9-19-10)14-8-17(7-11(2)20-14)16-12(3-4-21-17)6-15(18)22-16/h5-6,11,14,20H,3-4,7-9H2,1-2H3/t11-,14-,17-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 336.89 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(5-methyl-2H-pyrrol-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 165027170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).