(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid

C18H18N2O3S — CID 975592

IUPAC(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESCc1ccc(CSC[C@H]2Nc3ccc(C(=O)O)cc3NC2=O)cc1
InChIInChI=1S/C18H18N2O3S/c1-11-2-4-12(5-3-11)9-24-10-16-17(21)20-15-8-13(18(22)23)6-7-14(15)19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKeyKWENFYQTCXEYRT-MRXNPFEDSA-N
MW342.42 g/mol
LogP3.36
Rot. Bonds5

About (2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid

(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid (PubChem CID 975592) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
PubChem CID975592
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
SMILESCc1ccc(CSC[C@H]2Nc3ccc(C(=O)O)cc3NC2=O)cc1
InChIInChI=1S/C18H18N2O3S/c1-11-2-4-12(5-3-11)9-24-10-16-17(21)20-15-8-13(18(22)23)6-7-14(15)19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKeyKWENFYQTCXEYRT-MRXNPFEDSA-N
XLogP3.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid (CID 975592) is (2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid is Cc1ccc(CSC[C@H]2Nc3ccc(C(=O)O)cc3NC2=O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
The InChIKey is KWENFYQTCXEYRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-2-4-12(5-3-11)9-24-10-16-17(21)20-15-8-13(18(22)23)6-7-14(15)19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid?
(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid is sourced from PubChem (CID 975592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).