2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide

C23H26ClN3O4S — CID 4243378

IUPAC2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-5-26(6-2)21(28)14-32-23-25-18-12-20(31-4)19(30-3)11-17(18)22(29)27(23)13-15-7-9-16(24)10-8-15/h7-12H,5-6,13-14H2,1-4H3
InChIKeyHBPOXXOGWAIDQM-UHFFFAOYSA-N
MW476.00 g/mol
LogP4.08
Rot. Bonds9

About 2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide

2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 4243378) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide
PubChem CID4243378
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-5-26(6-2)21(28)14-32-23-25-18-12-20(31-4)19(30-3)11-17(18)22(29)27(23)13-15-7-9-16(24)10-8-15/h7-12H,5-6,13-14H2,1-4H3
InChIKeyHBPOXXOGWAIDQM-UHFFFAOYSA-N
XLogP4.08
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide (CID 4243378) is 2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is HBPOXXOGWAIDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-5-26(6-2)21(28)14-32-23-25-18-12-20(31-4)19(30-3)11-17(18)22(29)27(23)13-15-7-9-16(24)10-8-15/h7-12H,5-6,13-14H2,1-4H3.
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 476.00 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 4243378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).