(2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid

C13H15N3O3S — CID 14639304

IUPAC(2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1c(=S)[nH]c2cccnc2c1=O
InChIInChI=1S/C13H15N3O3S/c1-7(2)6-9(12(18)19)16-11(17)10-8(15-13(16)20)4-3-5-14-10/h3-5,7,9H,6H2,1-2H3,(H,15,20)(H,18,19)/t9-/m0/s1
InChIKeyNXFAUTXCLSMBHT-VIFPVBQESA-N
MW293.35 g/mol
LogP2.13
Rot. Bonds4

About (2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid

(2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid (PubChem CID 14639304) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid
PubChem CID14639304
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)n1c(=S)[nH]c2cccnc2c1=O
InChIInChI=1S/C13H15N3O3S/c1-7(2)6-9(12(18)19)16-11(17)10-8(15-13(16)20)4-3-5-14-10/h3-5,7,9H,6H2,1-2H3,(H,15,20)(H,18,19)/t9-/m0/s1
InChIKeyNXFAUTXCLSMBHT-VIFPVBQESA-N
XLogP2.13
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid (CID 14639304) is (2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid is CC(C)C[C@@H](C(=O)O)n1c(=S)[nH]c2cccnc2c1=O.
What is the InChIKey of (2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid?
The InChIKey is NXFAUTXCLSMBHT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-7(2)6-9(12(18)19)16-11(17)10-8(15-13(16)20)4-3-5-14-10/h3-5,7,9H,6H2,1-2H3,(H,15,20)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid?
(2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid has a molecular weight of 293.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(4-oxo-2-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-3-yl)pentanoic acid is sourced from PubChem (CID 14639304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).