2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one

C23H13ClF3N3OS2 — CID 69437577

IUPAC2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2ncccc2nc(SCc2csc3ccc(Cl)cc23)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H13ClF3N3OS2/c24-15-5-8-19-17(10-15)13(11-32-19)12-33-22-29-18-2-1-9-28-20(18)21(31)30(22)16-6-3-14(4-7-16)23(25,26)27/h1-11H,12H2
InChIKeySBLUSXIDAZVDHR-UHFFFAOYSA-N
MW503.96 g/mol
LogP6.96
Rot. Bonds4

About 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one

2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 69437577) has the molecular formula C23H13ClF3N3OS2 and a molecular weight of 503.96 g/mol. Its IUPAC name is 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one
PubChem CID69437577
Molecular FormulaC23H13ClF3N3OS2
Molecular Weight503.96 g/mol
Exact Mass503.01
IUPAC Name2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2ncccc2nc(SCc2csc3ccc(Cl)cc23)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H13ClF3N3OS2/c24-15-5-8-19-17(10-15)13(11-32-19)12-33-22-29-18-2-1-9-28-20(18)21(31)30(22)16-6-3-14(4-7-16)23(25,26)27/h1-11H,12H2
InChIKeySBLUSXIDAZVDHR-UHFFFAOYSA-N
XLogP6.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one
CID 11420144
1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one
CID 69441023
1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 11156771
7-chloro-2-[(2-chlorophenyl)methylsulfanyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 2725380
1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one
CID 11260092
3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
3-(4-chlorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]pyrido[3,2-d]pyrimidin-4-one
CID 25069191
3-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 5098691
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
CID 57432068
2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 31400736
4-[2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzonitrile
CID 24562826

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one (CID 69437577) is 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one is O=c1c2ncccc2nc(SCc2csc3ccc(Cl)cc23)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is SBLUSXIDAZVDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3N3OS2/c24-15-5-8-19-17(10-15)13(11-32-19)12-33-22-29-18-2-1-9-28-20(18)21(31)30(22)16-6-3-14(4-7-16)23(25,26)27/h1-11H,12H2.
What are the key properties of 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one?
2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 503.96 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 69437577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).