2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one

C26H25ClFN3OS — CID 3703270

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one
SMILESCCN(CCCn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C26H25ClFN3OS/c1-2-30(19-10-4-3-5-11-19)16-9-17-31-25(32)20-12-6-7-15-24(20)29-26(31)33-18-21-22(27)13-8-14-23(21)28/h3-8,10-15H,2,9,16-18H2,1H3
InChIKeySCARLSFYCKOAMC-UHFFFAOYSA-N
MW482.02 g/mol
LogP6.40
Rot. Bonds9

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one (PubChem CID 3703270) has the molecular formula C26H25ClFN3OS and a molecular weight of 482.02 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one
PubChem CID3703270
Molecular FormulaC26H25ClFN3OS
Molecular Weight482.02 g/mol
Exact Mass481.14
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one
SMILESCCN(CCCn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C26H25ClFN3OS/c1-2-30(19-10-4-3-5-11-19)16-9-17-31-25(32)20-12-6-7-15-24(20)29-26(31)33-18-21-22(27)13-8-14-23(21)28/h3-8,10-15H,2,9,16-18H2,1H3
InChIKeySCARLSFYCKOAMC-UHFFFAOYSA-N
XLogP6.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one (CID 3703270) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one is CCN(CCCn1c(SCc2c(F)cccc2Cl)nc2ccccc2c1=O)c1ccccc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one?
The InChIKey is SCARLSFYCKOAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3OS/c1-2-30(19-10-4-3-5-11-19)16-9-17-31-25(32)20-12-6-7-15-24(20)29-26(31)33-18-21-22(27)13-8-14-23(21)28/h3-8,10-15H,2,9,16-18H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[3-(N-ethylanilino)propyl]quinazolin-4-one has a molecular weight of 482.02 g/mol, XLogP of 6.40, 9 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-[3-(N-ethylanilino)propyl]quinazolin-4-one is sourced from PubChem (CID 3703270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).