4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide

C26H22ClN3O2S — CID 4117861

IUPAC4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(Cn2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H22ClN3O2S/c27-20-5-3-4-18(14-20)16-33-26-29-23-7-2-1-6-22(23)25(32)30(26)15-17-8-10-19(11-9-17)24(31)28-21-12-13-21/h1-11,14,21H,12-13,15-16H2,(H,28,31)
InChIKeyXHJGIICEZSZGMN-UHFFFAOYSA-N
MW476.00 g/mol
LogP5.28
Rot. Bonds7

About 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide

4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide (PubChem CID 4117861) has the molecular formula C26H22ClN3O2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
PubChem CID4117861
Molecular FormulaC26H22ClN3O2S
Molecular Weight476.00 g/mol
Exact Mass475.11
IUPAC Name4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(Cn2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H22ClN3O2S/c27-20-5-3-4-18(14-20)16-33-26-29-23-7-2-1-6-22(23)25(32)30(26)15-17-8-10-19(11-9-17)24(31)28-21-12-13-21/h1-11,14,21H,12-13,15-16H2,(H,28,31)
InChIKeyXHJGIICEZSZGMN-UHFFFAOYSA-N
XLogP5.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide (CID 4117861) is 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(Cn2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide?
The InChIKey is XHJGIICEZSZGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S/c27-20-5-3-4-18(14-20)16-33-26-29-23-7-2-1-6-22(23)25(32)30(26)15-17-8-10-19(11-9-17)24(31)28-21-12-13-21/h1-11,14,21H,12-13,15-16H2,(H,28,31).
What are the key properties of 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide?
4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide has a molecular weight of 476.00 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 4117861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).