3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine

C21H23ClN2OS — CID 77278403

IUPAC3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine
SMILESCOc1nc(C(=CC2CCNC2)c2ccc(SC3CC3)cc2)ccc1Cl
InChIInChI=1S/C21H23ClN2OS/c1-25-21-19(22)8-9-20(24-21)18(12-14-10-11-23-13-14)15-2-4-16(5-3-15)26-17-6-7-17/h2-5,8-9,12,14,17,23H,6-7,10-11,13H2,1H3
InChIKeyQGBJYOXVUSLLRG-UHFFFAOYSA-N
MW386.95 g/mol
LogP5.04
Rot. Bonds6

About 3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine

3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine (PubChem CID 77278403) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine.

Molecular Properties

Compound Name3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine
PubChem CID77278403
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine
SMILESCOc1nc(C(=CC2CCNC2)c2ccc(SC3CC3)cc2)ccc1Cl
InChIInChI=1S/C21H23ClN2OS/c1-25-21-19(22)8-9-20(24-21)18(12-14-10-11-23-13-14)15-2-4-16(5-3-15)26-17-6-7-17/h2-5,8-9,12,14,17,23H,6-7,10-11,13H2,1H3
InChIKeyQGBJYOXVUSLLRG-UHFFFAOYSA-N
XLogP5.04
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
CID 67398853
3-chloro-6-[(E)-2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxypyridine
CID 67401232
(5R)-5-[(Z)-2-(4-tert-butylphenyl)-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
CID 67399197
6-[(Z)-3-cyclopentyl-1-(4-cyclopropylsulfanylphenyl)prop-1-enyl]-2-methoxy-3-methylpyridine
CID 67399557
6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine
CID 67396351
(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
CID 67398498
1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
CID 77278102
(5R)-5-[(E)-2-(5-chloro-6-methoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one
CID 67395942
(5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one
CID 67400669
6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine
CID 58452814
(3R)-3-(3,4-dichlorophenyl)sulfanylpyrrolidine
CID 94844656
6-[(Z)-1-(3-chloro-4-methylsulfanylphenyl)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethenyl]-2-methoxy-3-methylpyridine
CID 67396879

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine?
The IUPAC name of 3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine (CID 77278403) is 3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine.
What is the SMILES notation for 3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine?
The canonical SMILES for 3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine is COc1nc(C(=CC2CCNC2)c2ccc(SC3CC3)cc2)ccc1Cl.
What is the InChIKey of 3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine?
The InChIKey is QGBJYOXVUSLLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-25-21-19(22)8-9-20(24-21)18(12-14-10-11-23-13-14)15-2-4-16(5-3-15)26-17-6-7-17/h2-5,8-9,12,14,17,23H,6-7,10-11,13H2,1H3.
What are the key properties of 3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine?
3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine has a molecular weight of 386.95 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine is sourced from PubChem (CID 77278403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).