6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C20H20N4OS2 — CID 25100518

IUPAC6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cn(CCCn2c(=S)[nH]c3sc(Cc4ccccc4)cc3c2=O)cn1
InChIInChI=1S/C20H20N4OS2/c1-14-12-23(13-21-14)8-5-9-24-19(25)17-11-16(27-18(17)22-20(24)26)10-15-6-3-2-4-7-15/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,22,26)
InChIKeyRRSRUDDLOUTCMQ-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.31
Rot. Bonds6

About 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 25100518) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID25100518
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cn(CCCn2c(=S)[nH]c3sc(Cc4ccccc4)cc3c2=O)cn1
InChIInChI=1S/C20H20N4OS2/c1-14-12-23(13-21-14)8-5-9-24-19(25)17-11-16(27-18(17)22-20(24)26)10-15-6-3-2-4-7-15/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,22,26)
InChIKeyRRSRUDDLOUTCMQ-UHFFFAOYSA-N
XLogP4.31
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[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 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 25100518) is 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cn(CCCn2c(=S)[nH]c3sc(Cc4ccccc4)cc3c2=O)cn1.
What is the InChIKey of 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RRSRUDDLOUTCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-14-12-23(13-21-14)8-5-9-24-19(25)17-11-16(27-18(17)22-20(24)26)10-15-6-3-2-4-7-15/h2-4,6-7,11-13H,5,8-10H2,1H3,(H,22,26).
What are the key properties of 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[3-(4-methylimidazol-1-yl)propyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25100518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).