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2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline

C21H17ClF2N2OS — CID 3844014

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline
SMILESFc1ccc(Oc2nc(SCc3ccccc3Cl)nc3c2CCCC3)c(F)c1
InChIInChI=1S/C21H17ClF2N2OS/c22-16-7-3-1-5-13(16)12-28-21-25-18-8-4-2-6-15(18)20(26-21)27-19-10-9-14(23)11-17(19)24/h1,3,5,7,9-11H,2,4,6,8,12H2
InChIKeyAGJRAESZUBGNQW-UHFFFAOYSA-N
MW418.90 g/mol
LogP6.37
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline

2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline (PubChem CID 3844014) has the molecular formula C21H17ClF2N2OS and a molecular weight of 418.90 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline
PubChem CID3844014
Molecular FormulaC21H17ClF2N2OS
Molecular Weight418.90 g/mol
Exact Mass418.07
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline
SMILESFc1ccc(Oc2nc(SCc3ccccc3Cl)nc3c2CCCC3)c(F)c1
InChIInChI=1S/C21H17ClF2N2OS/c22-16-7-3-1-5-13(16)12-28-21-25-18-8-4-2-6-15(18)20(26-21)27-19-10-9-14(23)11-17(19)24/h1,3,5,7,9-11H,2,4,6,8,12H2
InChIKeyAGJRAESZUBGNQW-UHFFFAOYSA-N
XLogP6.37
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline (CID 3844014) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline is Fc1ccc(Oc2nc(SCc3ccccc3Cl)nc3c2CCCC3)c(F)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline?
The InChIKey is AGJRAESZUBGNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2OS/c22-16-7-3-1-5-13(16)12-28-21-25-18-8-4-2-6-15(18)20(26-21)27-19-10-9-14(23)11-17(19)24/h1,3,5,7,9-11H,2,4,6,8,12H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline?
2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline has a molecular weight of 418.90 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(2,4-difluorophenoxy)-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 3844014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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