2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C23H18ClN3O3S — CID 1158656

IUPAC2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClN3O3S/c1-30-18-12-8-16(9-13-18)25-21(28)14-31-23-26-20-5-3-2-4-19(20)22(29)27(23)17-10-6-15(24)7-11-17/h2-13H,14H2,1H3,(H,25,28)
InChIKeyRXOIYFBVRUYHJB-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.78
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 1158656) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID1158656
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H18ClN3O3S/c1-30-18-12-8-16(9-13-18)25-21(28)14-31-23-26-20-5-3-2-4-19(20)22(29)27(23)17-10-6-15(24)7-11-17/h2-13H,14H2,1H3,(H,25,28)
InChIKeyRXOIYFBVRUYHJB-UHFFFAOYSA-N
XLogP4.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 1158656) is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is RXOIYFBVRUYHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-30-18-12-8-16(9-13-18)25-21(28)14-31-23-26-20-5-3-2-4-19(20)22(29)27(23)17-10-6-15(24)7-11-17/h2-13H,14H2,1H3,(H,25,28).
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 451.94 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1158656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).