2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C16H18N2OS2 — CID 2155145

IUPAC2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCCCSc1nc2c(c(=O)n1-c1ccccc1)SCC2
InChIInChI=1S/C16H18N2OS2/c1-2-3-10-21-16-17-13-9-11-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyRFJZKWIAOIBWJA-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.77
Rot. Bonds5

About 2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155145) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155145
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCCCSc1nc2c(c(=O)n1-c1ccccc1)SCC2
InChIInChI=1S/C16H18N2OS2/c1-2-3-10-21-16-17-13-9-11-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyRFJZKWIAOIBWJA-UHFFFAOYSA-N
XLogP3.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155145) is 2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCCCSc1nc2c(c(=O)n1-c1ccccc1)SCC2.
What is the InChIKey of 2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is RFJZKWIAOIBWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-2-3-10-21-16-17-13-9-11-20-14(13)15(19)18(16)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3.
What are the key properties of 2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 318.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).