2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C16H17ClN2OS2 — CID 2052885

IUPAC2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCCCSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2
InChIInChI=1S/C16H17ClN2OS2/c1-2-3-9-22-16-18-13-8-10-21-14(13)15(20)19(16)12-6-4-11(17)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyLPTOJEPBPIQGBH-UHFFFAOYSA-N
MW352.91 g/mol
LogP4.43
Rot. Bonds5

About 2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2052885) has the molecular formula C16H17ClN2OS2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2052885
Molecular FormulaC16H17ClN2OS2
Molecular Weight352.91 g/mol
Exact Mass352.05
IUPAC Name2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCCCSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2
InChIInChI=1S/C16H17ClN2OS2/c1-2-3-9-22-16-18-13-8-10-21-14(13)15(20)19(16)12-6-4-11(17)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyLPTOJEPBPIQGBH-UHFFFAOYSA-N
XLogP4.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 54.43
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

3-(4-chlorophenyl)-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052890
3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155501
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052875
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 756739
2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;2-butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;3-(2-methoxyphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;3-(4-methylphenyl)-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one;3-phenyl-2-propylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 162218740
2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4115991
3-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155488
ethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3243148
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 756731
3-(4-methoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3264083
N-(3-chlorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155240

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2052885) is 2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCCCSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2.
What is the InChIKey of 2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is LPTOJEPBPIQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS2/c1-2-3-9-22-16-18-13-8-10-21-14(13)15(20)19(16)12-6-4-11(17)5-7-12/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 352.91 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2052885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).