3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C19H22N2OS2 — CID 3648171

IUPAC3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(CSc2nc3ccsc3c(=O)n2CCC(C)C)cc1
InChIInChI=1S/C19H22N2OS2/c1-13(2)8-10-21-18(22)17-16(9-11-23-17)20-19(21)24-12-15-6-4-14(3)5-7-15/h4-7,9,11,13H,8,10,12H2,1-3H3
InChIKeyMEFUYVKONZAJTO-UHFFFAOYSA-N
MW358.53 g/mol
LogP5.10
Rot. Bonds6

About 3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 3648171) has the molecular formula C19H22N2OS2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID3648171
Molecular FormulaC19H22N2OS2
Molecular Weight358.53 g/mol
Exact Mass358.12
IUPAC Name3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(CSc2nc3ccsc3c(=O)n2CCC(C)C)cc1
InChIInChI=1S/C19H22N2OS2/c1-13(2)8-10-21-18(22)17-16(9-11-23-17)20-19(21)24-12-15-6-4-14(3)5-7-15/h4-7,9,11,13H,8,10,12H2,1-3H3
InChIKeyMEFUYVKONZAJTO-UHFFFAOYSA-N
XLogP5.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 3648171) is 3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is Cc1ccc(CSc2nc3ccsc3c(=O)n2CCC(C)C)cc1.
What is the InChIKey of 3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MEFUYVKONZAJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS2/c1-13(2)8-10-21-18(22)17-16(9-11-23-17)20-19(21)24-12-15-6-4-14(3)5-7-15/h4-7,9,11,13H,8,10,12H2,1-3H3.
What are the key properties of 3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 358.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3648171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).