1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone

C23H17Cl2N3OS — CID 3623419

IUPAC1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2N3OS/c24-17-9-5-15(6-10-17)13-26-22-19-3-1-2-4-20(19)27-23(28-22)30-14-21(29)16-7-11-18(25)12-8-16/h1-12H,13-14H2,(H,26,27,28)
InChIKeyKEZBAPRHMZYMEL-UHFFFAOYSA-N
MW454.38 g/mol
LogP6.52
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone

1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone (PubChem CID 3623419) has the molecular formula C23H17Cl2N3OS and a molecular weight of 454.38 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone
PubChem CID3623419
Molecular FormulaC23H17Cl2N3OS
Molecular Weight454.38 g/mol
Exact Mass453.05
IUPAC Name1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2N3OS/c24-17-9-5-15(6-10-17)13-26-22-19-3-1-2-4-20(19)27-23(28-22)30-14-21(29)16-7-11-18(25)12-8-16/h1-12H,13-14H2,(H,26,27,28)
InChIKeyKEZBAPRHMZYMEL-UHFFFAOYSA-N
XLogP6.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone (CID 3623419) is 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone is O=C(CSc1nc(NCc2ccc(Cl)cc2)c2ccccc2n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone?
The InChIKey is KEZBAPRHMZYMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3OS/c24-17-9-5-15(6-10-17)13-26-22-19-3-1-2-4-20(19)27-23(28-22)30-14-21(29)16-7-11-18(25)12-8-16/h1-12H,13-14H2,(H,26,27,28).
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone?
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone has a molecular weight of 454.38 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylethanone is sourced from PubChem (CID 3623419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).