2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one

C19H13ClN2OS2 — CID 8902196

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2nc(SCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C19H13ClN2OS2/c20-16-9-5-4-6-13(16)12-25-19-21-17-15(10-11-24-17)18(23)22(19)14-7-2-1-3-8-14/h1-11H,12H2
InChIKeyLOTMSZJPZQWHRY-UHFFFAOYSA-N
MW384.91 g/mol
LogP5.39
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 8902196) has the molecular formula C19H13ClN2OS2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID8902196
Molecular FormulaC19H13ClN2OS2
Molecular Weight384.91 g/mol
Exact Mass384.02
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2nc(SCc2ccccc2Cl)n1-c1ccccc1
InChIInChI=1S/C19H13ClN2OS2/c20-16-9-5-4-6-13(16)12-25-19-21-17-15(10-11-24-17)18(23)22(19)14-7-2-1-3-8-14/h1-11H,12H2
InChIKeyLOTMSZJPZQWHRY-UHFFFAOYSA-N
XLogP5.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8001799
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8945326
7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 2725380
2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8898376
6-[(2-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3530665
2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]benzonitrile
CID 1288836
2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2132856
3-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4286542
(1S,2R)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 99668472
(1S,2S)-1,2-bis[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethane-1,2-diol
CID 99668474
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
2-[(2-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one
CID 936945

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one (CID 8902196) is 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2nc(SCc2ccccc2Cl)n1-c1ccccc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LOTMSZJPZQWHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2OS2/c20-16-9-5-4-6-13(16)12-25-19-21-17-15(10-11-24-17)18(23)22(19)14-7-2-1-3-8-14/h1-11H,12H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 384.91 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8902196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).