2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C17H18N2OS2 — CID 7309628

IUPAC2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCSc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C17H18N2OS2/c1-3-4-10-21-17-18-15(20)14-13(11(2)22-16(14)19-17)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,18,19,20)
InChIKeyIKVPVZJWIMWCJD-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.85
Rot. Bonds5

About 2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7309628) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7309628
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCSc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C17H18N2OS2/c1-3-4-10-21-17-18-15(20)14-13(11(2)22-16(14)19-17)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,18,19,20)
InChIKeyIKVPVZJWIMWCJD-UHFFFAOYSA-N
XLogP4.85
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411570
6-methyl-2-(2-phenoxyethylsulfanyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575452
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
6-methyl-5-phenyl-2-prop-2-enylsulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575451
6-methyl-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575464
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575454
N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42893228
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
N-(2,6-diethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861217

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7309628) is 2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCCCSc1nc2sc(C)c(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IKVPVZJWIMWCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-3-4-10-21-17-18-15(20)14-13(11(2)22-16(14)19-17)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,18,19,20).
What are the key properties of 2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 330.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7309628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).