(2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide

C16H12F3N3O3S — CID 135540790

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide
SMILESO=C(NCc1nc2ccccc2c(=O)[nH]1)[C@](O)(c1cccs1)C(F)(F)F
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)15(25,11-6-3-7-26-11)14(24)20-8-12-21-10-5-2-1-4-9(10)13(23)22-12/h1-7,25H,8H2,(H,20,24)(H,21,22,23)/t15-/m1/s1
InChIKeyJSTYTHHQSJYCCZ-OAHLLOKOSA-N
MW383.35 g/mol
LogP2.05
Rot. Bonds4

About (2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide

(2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide (PubChem CID 135540790) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide
PubChem CID135540790
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide
SMILESO=C(NCc1nc2ccccc2c(=O)[nH]1)[C@](O)(c1cccs1)C(F)(F)F
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)15(25,11-6-3-7-26-11)14(24)20-8-12-21-10-5-2-1-4-9(10)13(23)22-12/h1-7,25H,8H2,(H,20,24)(H,21,22,23)/t15-/m1/s1
InChIKeyJSTYTHHQSJYCCZ-OAHLLOKOSA-N
XLogP2.05
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide (CID 135540790) is (2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide is O=C(NCc1nc2ccccc2c(=O)[nH]1)[C@](O)(c1cccs1)C(F)(F)F.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide?
The InChIKey is JSTYTHHQSJYCCZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c17-16(18,19)15(25,11-6-3-7-26-11)14(24)20-8-12-21-10-5-2-1-4-9(10)13(23)22-12/h1-7,25H,8H2,(H,20,24)(H,21,22,23)/t15-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide?
(2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide has a molecular weight of 383.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-thiophen-2-ylpropanamide is sourced from PubChem (CID 135540790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).