2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid

C10H13N3O2S — CID 83871520

IUPAC2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid
SMILESCN1CCc2c(CC(=O)O)nc(=S)[nH]c2C1
InChIInChI=1S/C10H13N3O2S/c1-13-3-2-6-7(4-9(14)15)11-10(16)12-8(6)5-13/h2-5H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyCNXTXKHJBPWOSR-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.75
Rot. Bonds2

About 2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid

2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid (PubChem CID 83871520) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid
PubChem CID83871520
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid
SMILESCN1CCc2c(CC(=O)O)nc(=S)[nH]c2C1
InChIInChI=1S/C10H13N3O2S/c1-13-3-2-6-7(4-9(14)15)11-10(16)12-8(6)5-13/h2-5H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyCNXTXKHJBPWOSR-UHFFFAOYSA-N
XLogP0.75
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid
CID 83871683
2-(2-sulfanylidene-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-4-yl)acetic acid
CID 83871394
7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid
CID 83871664
6-methyl-2-propan-2-yl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-3-carboxylic acid
CID 45121060
2-(2,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)acetic acid
CID 83862715
6-methyl-4-(trifluoromethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 82192259
2-(5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)acetic acid
CID 82401146
7-methyl-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 58523931
4-(methylaminomethyl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
CID 83871528
6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carbaldehyde
CID 83862963
2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid
CID 83862879
6-ethyl-7-fluoro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 144868061

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid?
The IUPAC name of 2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid (CID 83871520) is 2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid.
What is the SMILES notation for 2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid?
The canonical SMILES for 2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid is CN1CCc2c(CC(=O)O)nc(=S)[nH]c2C1.
What is the InChIKey of 2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid?
The InChIKey is CNXTXKHJBPWOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-13-3-2-6-7(4-9(14)15)11-10(16)12-8(6)5-13/h2-5H2,1H3,(H,14,15)(H,11,12,16).
What are the key properties of 2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid?
2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid has a molecular weight of 239.30 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid is sourced from PubChem (CID 83871520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).