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

C16H16N2OS2 — CID 135511220

IUPAC4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(Cc2csc3ccccc23)cc(=O)[nH]1
InChIInChI=1S/C16H16N2OS2/c1-10(2)21-16-17-12(8-15(19)18-16)7-11-9-20-14-6-4-3-5-13(11)14/h3-6,8-10H,7H2,1-2H3,(H,17,18,19)
InChIKeyYWMVIRGJOBGHDW-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.08
Rot. Bonds4

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

4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135511220) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135511220
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)Sc1nc(Cc2csc3ccccc23)cc(=O)[nH]1
InChIInChI=1S/C16H16N2OS2/c1-10(2)21-16-17-12(8-15(19)18-16)7-11-9-20-14-6-4-3-5-13(11)14/h3-6,8-10H,7H2,1-2H3,(H,17,18,19)
InChIKeyYWMVIRGJOBGHDW-UHFFFAOYSA-N
XLogP4.08
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135511220) is 4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is CC(C)Sc1nc(Cc2csc3ccccc23)cc(=O)[nH]1.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is YWMVIRGJOBGHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-10(2)21-16-17-12(8-15(19)18-16)7-11-9-20-14-6-4-3-5-13(11)14/h3-6,8-10H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 316.45 g/mol, XLogP of 4.08, 4 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-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135511220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).