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

C19H20N2OS2 — CID 135511223

IUPAC4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2csc3ccccc23)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C19H20N2OS2/c22-18-11-14(10-13-12-23-17-9-5-4-8-16(13)17)20-19(21-18)24-15-6-2-1-3-7-15/h4-5,8-9,11-12,15H,1-3,6-7,10H2,(H,20,21,22)
InChIKeyIDIIXXGNFWOLRN-UHFFFAOYSA-N
MW356.52 g/mol
LogP5.00
Rot. Bonds4

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

4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135511223) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one
PubChem CID135511223
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC Name4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2csc3ccccc23)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C19H20N2OS2/c22-18-11-14(10-13-12-23-17-9-5-4-8-16(13)17)20-19(21-18)24-15-6-2-1-3-7-15/h4-5,8-9,11-12,15H,1-3,6-7,10H2,(H,20,21,22)
InChIKeyIDIIXXGNFWOLRN-UHFFFAOYSA-N
XLogP5.00
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.52
LogP ≤ 55.00
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-cyclohexylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one (CID 135511223) is 4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one is O=c1cc(Cc2csc3ccccc23)nc(SC2CCCCC2)[nH]1.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is IDIIXXGNFWOLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS2/c22-18-11-14(10-13-12-23-17-9-5-4-8-16(13)17)20-19(21-18)24-15-6-2-1-3-7-15/h4-5,8-9,11-12,15H,1-3,6-7,10H2,(H,20,21,22).
What are the key properties of 4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one?
4-(1-benzothiophen-3-ylmethyl)-2-cyclohexylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 356.52 g/mol, XLogP of 5.00, 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-cyclohexylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135511223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).