1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one

C24H27ClN2O2S — CID 67398853

IUPAC1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](C=C(c2ccc(SC3CC3)cc2)c2ccc(Cl)c(OC)n2)C1
InChIInChI=1S/C24H27ClN2O2S/c1-3-23(28)27-13-12-16(15-27)14-20(22-11-10-21(25)24(26-22)29-2)17-4-6-18(7-5-17)30-19-8-9-19/h4-7,10-11,14,16,19H,3,8-9,12-13,15H2,1-2H3/t16-/m1/s1
InChIKeyHNXQIKICGLPRBX-MRXNPFEDSA-N
MW443.01 g/mol
LogP5.69
Rot. Bonds7

About 1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one

1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 67398853) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
PubChem CID67398853
Molecular FormulaC24H27ClN2O2S
Molecular Weight443.01 g/mol
Exact Mass442.15
IUPAC Name1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](C=C(c2ccc(SC3CC3)cc2)c2ccc(Cl)c(OC)n2)C1
InChIInChI=1S/C24H27ClN2O2S/c1-3-23(28)27-13-12-16(15-27)14-20(22-11-10-21(25)24(26-22)29-2)17-4-6-18(7-5-17)30-19-8-9-19/h4-7,10-11,14,16,19H,3,8-9,12-13,15H2,1-2H3/t16-/m1/s1
InChIKeyHNXQIKICGLPRBX-MRXNPFEDSA-N
XLogP5.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one
CID 77278102
3-chloro-6-[1-(4-cyclopropylsulfanylphenyl)-2-pyrrolidin-3-ylethenyl]-2-methoxypyridine
CID 77278403
3-chloro-6-[(E)-2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxypyridine
CID 67401232
6-[(Z)-3-cyclopentyl-1-(4-cyclopropylsulfanylphenyl)prop-1-enyl]-2-methoxy-3-methylpyridine
CID 67399557
(5R)-5-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-(5-chloro-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
CID 67398498
6-[2-cyclopentyl-1-(4-methylsulfanylphenyl)ethenyl]-2-methoxy-3-methylpyridine
CID 67396351
(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
(5-chloro-6-methoxy-2-pyridinyl)-(4-methoxyphenyl)methanone
CID 58452562
6-[(E)-3-bromo-1-(4-tert-butylphenyl)prop-1-enyl]-3-chloro-2-methoxypyridine
CID 58452814
1-[3-[4-(3,4-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55980544
2-[(E)-3-(4-tert-butylphenyl)-3-(5-chloro-6-methoxy-2-pyridinyl)prop-2-enyl]-4-methyl-1H-pyrazol-3-one
CID 67401025

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one (CID 67398853) is 1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](C=C(c2ccc(SC3CC3)cc2)c2ccc(Cl)c(OC)n2)C1.
What is the InChIKey of 1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is HNXQIKICGLPRBX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c1-3-23(28)27-13-12-16(15-27)14-20(22-11-10-21(25)24(26-22)29-2)17-4-6-18(7-5-17)30-19-8-9-19/h4-7,10-11,14,16,19H,3,8-9,12-13,15H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one?
1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 443.01 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(5-chloro-6-methoxy-2-pyridinyl)-2-(4-cyclopropylsulfanylphenyl)ethenyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 67398853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).