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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Related Compounds

BC11-38
CID 2052828
3-(4-Methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052838
2-Butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
6-[[ethyl-(4-Fluorophenyl)amino]methyl]-2,3-Dihydro-1~{h}-Cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-One
CID 118017713
1,5-Dimethyl-4-[((2Z)-4-methyl-3-phenyl-1,3-thiazol-2(3H)-ylidene)amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 979829
3,4-dimethyl-2-methylimino-N-phenyl-1,3-thiazole-5-carboxamide
CID 2440663
1-(4-Fluorophenyl)-2-(methylsulfanyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23704117
N-methyl-2-[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio]-N-phenylacetamide
CID 135460600
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-prop-1-en-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009185
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118009384
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
CID 118010095
3-acetyl-7-[[ethyl(4-fluorophenyl)amino]methyl]-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118011037

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).