(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one

C18H26N4O2S2 — CID 100763551

IUPAC(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CNCc2ccc(SC)s2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H26N4O2S2/c1-21-12-14(10-20-21)18-13(8-16(23)22(18)6-7-24-2)9-19-11-15-4-5-17(25-3)26-15/h4-5,10,12-13,18-19H,6-9,11H2,1-3H3/t13-,18+/m0/s1
InChIKeyQJWANWBRMWKLPI-SCLBCKFNSA-N
MW394.57 g/mol
LogP2.53
Rot. Bonds9

About (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one

(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one (PubChem CID 100763551) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one
PubChem CID100763551
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CNCc2ccc(SC)s2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H26N4O2S2/c1-21-12-14(10-20-21)18-13(8-16(23)22(18)6-7-24-2)9-19-11-15-4-5-17(25-3)26-15/h4-5,10,12-13,18-19H,6-9,11H2,1-3H3/t13-,18+/m0/s1
InChIKeyQJWANWBRMWKLPI-SCLBCKFNSA-N
XLogP2.53
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one (CID 100763551) is (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one is COCCN1C(=O)C[C@@H](CNCc2ccc(SC)s2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one?
The InChIKey is QJWANWBRMWKLPI-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-21-12-14(10-20-21)18-13(8-16(23)22(18)6-7-24-2)9-19-11-15-4-5-17(25-3)26-15/h4-5,10,12-13,18-19H,6-9,11H2,1-3H3/t13-,18+/m0/s1.
What are the key properties of (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one?
(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one has a molecular weight of 394.57 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 100763551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).