2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid

C10H13N3O2S — CID 83871683

IUPAC2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid
SMILESO=C(O)Cc1nc(=S)[nH]c2c1CCNCC2
InChIInChI=1S/C10H13N3O2S/c14-9(15)5-8-6-1-3-11-4-2-7(6)12-10(16)13-8/h11H,1-5H2,(H,14,15)(H,12,13,16)
InChIKeyZPPKGLYSYFAIQB-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.45
Rot. Bonds2

About 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid

2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid (PubChem CID 83871683) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid
PubChem CID83871683
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid
SMILESO=C(O)Cc1nc(=S)[nH]c2c1CCNCC2
InChIInChI=1S/C10H13N3O2S/c14-9(15)5-8-6-1-3-11-4-2-7(6)12-10(16)13-8/h11H,1-5H2,(H,14,15)(H,12,13,16)
InChIKeyZPPKGLYSYFAIQB-UHFFFAOYSA-N
XLogP0.45
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid?
The IUPAC name of 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid (CID 83871683) is 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid?
The canonical SMILES for 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid is O=C(O)Cc1nc(=S)[nH]c2c1CCNCC2.
What is the InChIKey of 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid?
The InChIKey is ZPPKGLYSYFAIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-9(15)5-8-6-1-3-11-4-2-7(6)12-10(16)13-8/h11H,1-5H2,(H,14,15)(H,12,13,16).
What are the key properties of 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid?
2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid has a molecular weight of 239.30 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid is sourced from PubChem (CID 83871683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).