5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one

C20H19N3O3S — CID 97130280

IUPAC5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCc1ccccc1[C@@]1(O)CCN(C(=O)c2cnc(-c3cccs3)[nH]c2=O)C1
InChIInChI=1S/C20H19N3O3S/c1-13-5-2-3-6-15(13)20(26)8-9-23(12-20)19(25)14-11-21-17(22-18(14)24)16-7-4-10-27-16/h2-7,10-11,26H,8-9,12H2,1H3,(H,21,22,24)/t20-/m1/s1
InChIKeyYNDDCTYWMJPXAQ-HXUWFJFHSA-N
MW381.46 g/mol
LogP2.54
Rot. Bonds3

About 5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one

5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 97130280) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID97130280
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one
SMILESCc1ccccc1[C@@]1(O)CCN(C(=O)c2cnc(-c3cccs3)[nH]c2=O)C1
InChIInChI=1S/C20H19N3O3S/c1-13-5-2-3-6-15(13)20(26)8-9-23(12-20)19(25)14-11-21-17(22-18(14)24)16-7-4-10-27-16/h2-7,10-11,26H,8-9,12H2,1H3,(H,21,22,24)/t20-/m1/s1
InChIKeyYNDDCTYWMJPXAQ-HXUWFJFHSA-N
XLogP2.54
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one (CID 97130280) is 5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one is Cc1ccccc1[C@@]1(O)CCN(C(=O)c2cnc(-c3cccs3)[nH]c2=O)C1.
What is the InChIKey of 5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is YNDDCTYWMJPXAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-5-2-3-6-15(13)20(26)8-9-23(12-20)19(25)14-11-21-17(22-18(14)24)16-7-4-10-27-16/h2-7,10-11,26H,8-9,12H2,1H3,(H,21,22,24)/t20-/m1/s1.
What are the key properties of 5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one?
5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 381.46 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 97130280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).