(2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid

C19H16N2O2S — CID 9118404

IUPAC(2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid
SMILESC[C@H](Sc1nc(/C=C/c2ccccc2)nc2ccccc12)C(=O)O
InChIInChI=1S/C19H16N2O2S/c1-13(19(22)23)24-18-15-9-5-6-10-16(15)20-17(21-18)12-11-14-7-3-2-4-8-14/h2-13H,1H3,(H,22,23)/b12-11+/t13-/m0/s1
InChIKeyKTEGPCSUSBBSMN-YLSINNKHSA-N
MW336.42 g/mol
LogP4.37
Rot. Bonds5

About (2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid

(2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid (PubChem CID 9118404) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid
PubChem CID9118404
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name(2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid
SMILESC[C@H](Sc1nc(/C=C/c2ccccc2)nc2ccccc12)C(=O)O
InChIInChI=1S/C19H16N2O2S/c1-13(19(22)23)24-18-15-9-5-6-10-16(15)20-17(21-18)12-11-14-7-3-2-4-8-14/h2-13H,1H3,(H,22,23)/b12-11+/t13-/m0/s1
InChIKeyKTEGPCSUSBBSMN-YLSINNKHSA-N
XLogP4.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid
CID 9118406
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
2-[2-[(dimethylamino)methyl]quinazolin-4-yl]sulfanylpropanoic acid
CID 21004046
2-cinnolin-4-ylsulfanylpropanoic acid
CID 60694987
N-ethyl-2-(2-phenylethenyl)quinazolin-4-amine
CID 58017075
(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid
CID 10539544
(2R)-2-quinolin-2-ylsulfanylpropanoic acid
CID 950909
N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46815815
N-benzyl-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 78452543
(2R)-2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanylpropanamide
CID 7363906
(2R)-N-(4-acetamidophenyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7133858
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7145349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid (CID 9118404) is (2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid is C[C@H](Sc1nc(/C=C/c2ccccc2)nc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid?
The InChIKey is KTEGPCSUSBBSMN-YLSINNKHSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-13(19(22)23)24-18-15-9-5-6-10-16(15)20-17(21-18)12-11-14-7-3-2-4-8-14/h2-13H,1H3,(H,22,23)/b12-11+/t13-/m0/s1.
What are the key properties of (2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid?
(2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid has a molecular weight of 336.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]sulfanylpropanoic acid is sourced from PubChem (CID 9118404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).