4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one

C17H18N2OS2 — CID 135511221

IUPAC4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2csc3ccccc23)cc(=O)[nH]1
InChIInChI=1S/C17H18N2OS2/c1-3-11(2)22-17-18-13(9-16(20)19-17)8-12-10-21-15-7-5-4-6-14(12)15/h4-7,9-11H,3,8H2,1-2H3,(H,18,19,20)
InChIKeyJETNBRZXPWQUMO-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.47
Rot. Bonds5

About 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one

4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135511221) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135511221
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2csc3ccccc23)cc(=O)[nH]1
InChIInChI=1S/C17H18N2OS2/c1-3-11(2)22-17-18-13(9-16(20)19-17)8-12-10-21-15-7-5-4-6-14(12)15/h4-7,9-11H,3,8H2,1-2H3,(H,18,19,20)
InChIKeyJETNBRZXPWQUMO-UHFFFAOYSA-N
XLogP4.47
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-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 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135511221) is 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2csc3ccccc23)cc(=O)[nH]1.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JETNBRZXPWQUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-3-11(2)22-17-18-13(9-16(20)19-17)8-12-10-21-15-7-5-4-6-14(12)15/h4-7,9-11H,3,8H2,1-2H3,(H,18,19,20).
What are the key properties of 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 330.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethyl)-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135511221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).