3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

C18H20N4OS — CID 3239656

IUPAC3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCN(CCCn1c(=S)[nH]c2ncccc2c1=O)c1ccccc1
InChIInChI=1S/C18H20N4OS/c1-2-21(14-8-4-3-5-9-14)12-7-13-22-17(23)15-10-6-11-19-16(15)20-18(22)24/h3-6,8-11H,2,7,12-13H2,1H3,(H,19,20,24)
InChIKeyUDTXNKWLXXEPRP-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.37
Rot. Bonds6

About 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 3239656) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID3239656
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCN(CCCn1c(=S)[nH]c2ncccc2c1=O)c1ccccc1
InChIInChI=1S/C18H20N4OS/c1-2-21(14-8-4-3-5-9-14)12-7-13-22-17(23)15-10-6-11-19-16(15)20-18(22)24/h3-6,8-11H,2,7,12-13H2,1H3,(H,19,20,24)
InChIKeyUDTXNKWLXXEPRP-UHFFFAOYSA-N
XLogP3.37
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one 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 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (CID 3239656) is 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is CCN(CCCn1c(=S)[nH]c2ncccc2c1=O)c1ccccc1.
What is the InChIKey of 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is UDTXNKWLXXEPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-2-21(14-8-4-3-5-9-14)12-7-13-22-17(23)15-10-6-11-19-16(15)20-18(22)24/h3-6,8-11H,2,7,12-13H2,1H3,(H,19,20,24).
What are the key properties of 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 340.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N-ethylanilino)propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3239656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).