(5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one

C22H24N2O2S — CID 67400669

IUPAC(5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one
SMILESCOc1nc(C(=C[C@H]2CCC(=O)N2)c2ccc(SC)cc2)ccc1C1CC1
InChIInChI=1S/C22H24N2O2S/c1-26-22-18(14-3-4-14)10-11-20(24-22)19(13-16-7-12-21(25)23-16)15-5-8-17(27-2)9-6-15/h5-6,8-11,13-14,16H,3-4,7,12H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyMVSKTNFKRZLDBS-MRXNPFEDSA-N
MW380.51 g/mol
LogP4.40
Rot. Bonds6

About (5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one

(5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one (PubChem CID 67400669) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one
PubChem CID67400669
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one
SMILESCOc1nc(C(=C[C@H]2CCC(=O)N2)c2ccc(SC)cc2)ccc1C1CC1
InChIInChI=1S/C22H24N2O2S/c1-26-22-18(14-3-4-14)10-11-20(24-22)19(13-16-7-12-21(25)23-16)15-5-8-17(27-2)9-6-15/h5-6,8-11,13-14,16H,3-4,7,12H2,1-2H3,(H,23,25)/t16-/m1/s1
InChIKeyMVSKTNFKRZLDBS-MRXNPFEDSA-N
XLogP4.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one (CID 67400669) is (5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one is COc1nc(C(=C[C@H]2CCC(=O)N2)c2ccc(SC)cc2)ccc1C1CC1.
What is the InChIKey of (5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one?
The InChIKey is MVSKTNFKRZLDBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-26-22-18(14-3-4-14)10-11-20(24-22)19(13-16-7-12-21(25)23-16)15-5-8-17(27-2)9-6-15/h5-6,8-11,13-14,16H,3-4,7,12H2,1-2H3,(H,23,25)/t16-/m1/s1.
What are the key properties of (5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one?
(5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one has a molecular weight of 380.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-(4-methylsulfanylphenyl)ethenyl]pyrrolidin-2-one is sourced from PubChem (CID 67400669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).