2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H18N2OS2 — CID 18193453

IUPAC2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)SCc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H18N2OS2/c1-10-11(2)22-17-14(10)16(20)18-15(19-17)12(3)21-9-13-7-5-4-6-8-13/h4-8,12H,9H2,1-3H3,(H,18,19,20)
InChIKeyDXJUWZKPHCUJAH-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.60
Rot. Bonds4

About 2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 18193453) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID18193453
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)SCc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H18N2OS2/c1-10-11(2)22-17-14(10)16(20)18-15(19-17)12(3)21-9-13-7-5-4-6-8-13/h4-8,12H,9H2,1-3H3,(H,18,19,20)
InChIKeyDXJUWZKPHCUJAH-UHFFFAOYSA-N
XLogP4.60
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-hydroxy-2-methylpropyl)sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 111463838
2-[1-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16513846
5,6-dimethyl-2-[(1R)-1-naphthalen-2-ylsulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250605
2-[1-(1H-benzimidazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16539522
2-[(1R)-1-(4-benzylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9269859
2-[[(1S)-1-(2-chlorophenyl)ethyl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7250435
5,6-dimethyl-2-[1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2998372
5,6-dimethyl-2-[(1S)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2462386
5,6-dimethyl-2-[(1S)-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2595539
2-[(1R)-1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7374618
2-[(1R)-1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41449853
5,6-dimethyl-2-[(1R)-1-(2-phenylsulfanylanilino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2546403

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 18193453) is 2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C(C)SCc3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DXJUWZKPHCUJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-10-11(2)22-17-14(10)16(20)18-15(19-17)12(3)21-9-13-7-5-4-6-8-13/h4-8,12H,9H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 330.48 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfanylethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18193453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).