2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one

C21H15Cl2FN2OS2 — CID 4112310

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2c(F)cccc2Cl)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C21H15Cl2FN2OS2/c22-14-6-4-13(5-7-14)8-10-26-20(27)19-18(9-11-28-19)25-21(26)29-12-15-16(23)2-1-3-17(15)24/h1-7,9,11H,8,10,12H2
InChIKeyNTEWEHCEHZMVNB-UHFFFAOYSA-N
MW465.40 g/mol
LogP6.44
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 4112310) has the molecular formula C21H15Cl2FN2OS2 and a molecular weight of 465.40 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID4112310
Molecular FormulaC21H15Cl2FN2OS2
Molecular Weight465.40 g/mol
Exact Mass464.00
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2c(F)cccc2Cl)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C21H15Cl2FN2OS2/c22-14-6-4-13(5-7-14)8-10-26-20(27)19-18(9-11-28-19)25-21(26)29-12-15-16(23)2-1-3-17(15)24/h1-7,9,11H,8,10,12H2
InChIKeyNTEWEHCEHZMVNB-UHFFFAOYSA-N
XLogP6.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 53366555
3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4139205
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563052
2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5079476
2-[(3-chlorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331661
12-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770572
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331656
methyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
CID 4183050
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
N-[(4-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922115
3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 5044700

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one (CID 4112310) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2c(F)cccc2Cl)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NTEWEHCEHZMVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2OS2/c22-14-6-4-13(5-7-14)8-10-26-20(27)19-18(9-11-28-19)25-21(26)29-12-15-16(23)2-1-3-17(15)24/h1-7,9,11H,8,10,12H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 465.40 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4112310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).