N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide

C24H18ClN3O4S — CID 3639488

IUPACN-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H18ClN3O4S/c1-32-18-12-8-16(9-13-18)22(30)27-28-23(31)19-4-2-3-5-20(19)26-24(28)33-14-21(29)15-6-10-17(25)11-7-15/h2-13H,14H2,1H3,(H,27,30)
InChIKeyKZKFCJNJLKFPFS-UHFFFAOYSA-N
MW479.95 g/mol
LogP4.42
Rot. Bonds7

About N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide

N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide (PubChem CID 3639488) has the molecular formula C24H18ClN3O4S and a molecular weight of 479.95 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide
PubChem CID3639488
Molecular FormulaC24H18ClN3O4S
Molecular Weight479.95 g/mol
Exact Mass479.07
IUPAC NameN-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H18ClN3O4S/c1-32-18-12-8-16(9-13-18)22(30)27-28-23(31)19-4-2-3-5-20(19)26-24(28)33-14-21(29)15-6-10-17(25)11-7-15/h2-13H,14H2,1H3,(H,27,30)
InChIKeyKZKFCJNJLKFPFS-UHFFFAOYSA-N
XLogP4.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide (CID 3639488) is N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide?
The InChIKey is KZKFCJNJLKFPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4S/c1-32-18-12-8-16(9-13-18)22(30)27-28-23(31)19-4-2-3-5-20(19)26-24(28)33-14-21(29)15-6-10-17(25)11-7-15/h2-13H,14H2,1H3,(H,27,30).
What are the key properties of N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide?
N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide has a molecular weight of 479.95 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 3639488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).