2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C16H15ClN2OS2 — CID 7309625

IUPAC2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1
InChIInChI=1S/C16H15ClN2OS2/c1-2-3-8-21-16-18-14(20)13-12(9-22-15(13)19-16)10-4-6-11(17)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,19,20)
InChIKeyVCRKKUXRSSYDJR-UHFFFAOYSA-N
MW350.90 g/mol
LogP5.20
Rot. Bonds5

About 2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7309625) has the molecular formula C16H15ClN2OS2 and a molecular weight of 350.90 g/mol. Its IUPAC name is 2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7309625
Molecular FormulaC16H15ClN2OS2
Molecular Weight350.90 g/mol
Exact Mass350.03
IUPAC Name2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCCSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1
InChIInChI=1S/C16H15ClN2OS2/c1-2-3-8-21-16-18-14(20)13-12(9-22-15(13)19-16)10-4-6-11(17)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,19,20)
InChIKeyVCRKKUXRSSYDJR-UHFFFAOYSA-N
XLogP5.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.90
LogP ≤ 55.20
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

N-butyl-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2075679
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18224839
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2075669
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 24500776
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868602
3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 24589668
2-[[5-(4-chloro-3-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899537
N-(4-chloro-2-methylphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40915094

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 7309625) is 2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CCCCSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VCRKKUXRSSYDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS2/c1-2-3-8-21-16-18-14(20)13-12(9-22-15(13)19-16)10-4-6-11(17)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,19,20).
What are the key properties of 2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 350.90 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7309625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).