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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Related Compounds

1-(4-chlorophenyl)-2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylethanone
CID 4548502
1-(4-chlorophenyl)-2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-yl]sulfanylethanone
CID 2826033
ethyl 4-[[2-[4-(benzylamino)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 6616406
4-N-[(4-chlorophenyl)methyl]-2-N-methylquinazoline-2,4-diamine
CID 80750131
2-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)quinazolin-4-amine
CID 10154692
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 27098324
1-(4-bromophenyl)-2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanylethanone
CID 4301775
2-[4-[(4-methoxyphenyl)methylamino]quinazolin-2-yl]sulfanylacetonitrile
CID 6616450
1-(2,4-dihydroxyphenyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone
CID 38991640
2-[(2-fluorophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 4548366
3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2624377
N-[(4-chlorophenyl)methyl]-2-(2-methyl-3-pyridinyl)quinazolin-4-amine
CID 172698889

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).