7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid

C10H13N3O2S — CID 83871664

IUPAC7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid
SMILESCN1CCc2[nH]c(=S)nc(C(=O)O)c2CC1
InChIInChI=1S/C10H13N3O2S/c1-13-4-2-6-7(3-5-13)11-10(16)12-8(6)9(14)15/h2-5H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyXFLWFWQNQBFYDD-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.87
Rot. Bonds1

About 7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid

7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid (PubChem CID 83871664) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid.

Molecular Properties

Compound Name7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid
PubChem CID83871664
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid
SMILESCN1CCc2[nH]c(=S)nc(C(=O)O)c2CC1
InChIInChI=1S/C10H13N3O2S/c1-13-4-2-6-7(3-5-13)11-10(16)12-8(6)9(14)15/h2-5H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyXFLWFWQNQBFYDD-UHFFFAOYSA-N
XLogP0.87
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.87
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-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid
CID 83871520
6-methyl-4-(trifluoromethyl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 82192259
2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid
CID 83862914
2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid
CID 83862867
5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 162388621
1-(5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)ethanone
CID 82410032
6-acetyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 110447010
2-(dimethylamino)-7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880720
5-methyl-2,3-dimethylidene-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 91284133
6-methyl-2-propan-2-yl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-3-carboxylic acid
CID 45121060
2-(methoxymethyl)-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxylic acid
CID 83824495
4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
CID 117101941

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid?
The IUPAC name of 7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid (CID 83871664) is 7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid.
What is the SMILES notation for 7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid?
The canonical SMILES for 7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid is CN1CCc2[nH]c(=S)nc(C(=O)O)c2CC1.
What is the InChIKey of 7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid?
The InChIKey is XFLWFWQNQBFYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-13-4-2-6-7(3-5-13)11-10(16)12-8(6)9(14)15/h2-5H2,1H3,(H,14,15)(H,11,12,16).
What are the key properties of 7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid?
7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid is sourced from PubChem (CID 83871664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).