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

C18H18N2OS2 — CID 135511222

IUPAC4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2csc3ccccc23)nc(SC2CCCC2)[nH]1
InChIInChI=1S/C18H18N2OS2/c21-17-10-13(19-18(20-17)23-14-5-1-2-6-14)9-12-11-22-16-8-4-3-7-15(12)16/h3-4,7-8,10-11,14H,1-2,5-6,9H2,(H,19,20,21)
InChIKeyDXNAFMIBGRXMHD-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.61
Rot. Bonds4

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

4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135511222) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
PubChem CID135511222
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2csc3ccccc23)nc(SC2CCCC2)[nH]1
InChIInChI=1S/C18H18N2OS2/c21-17-10-13(19-18(20-17)23-14-5-1-2-6-14)9-12-11-22-16-8-4-3-7-15(12)16/h3-4,7-8,10-11,14H,1-2,5-6,9H2,(H,19,20,21)
InChIKeyDXNAFMIBGRXMHD-UHFFFAOYSA-N
XLogP4.61
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.61
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-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one (CID 135511222) is 4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one is O=c1cc(Cc2csc3ccccc23)nc(SC2CCCC2)[nH]1.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DXNAFMIBGRXMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c21-17-10-13(19-18(20-17)23-14-5-1-2-6-14)9-12-11-22-16-8-4-3-7-15(12)16/h3-4,7-8,10-11,14H,1-2,5-6,9H2,(H,19,20,21).
What are the key properties of 4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one?
4-(1-benzothiophen-3-ylmethyl)-2-cyclopentylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 342.49 g/mol, XLogP of 4.61, 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-cyclopentylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135511222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).