2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

C19H18ClN3O3S — CID 7214489

IUPAC2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)c(Cl)cc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-11-8-15(16(26-3)9-13(11)20)23-18(25)12-6-4-5-7-14(12)22-19(23)27-10-17(24)21-2/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyYXXBKQGPOJLXHP-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.19
Rot. Bonds5

About 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide

2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 7214489) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
PubChem CID7214489
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)c(Cl)cc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-11-8-15(16(26-3)9-13(11)20)23-18(25)12-6-4-5-7-14(12)22-19(23)27-10-17(24)21-2/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyYXXBKQGPOJLXHP-UHFFFAOYSA-N
XLogP3.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide (CID 7214489) is 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is CNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)c(Cl)cc1OC.
What is the InChIKey of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is YXXBKQGPOJLXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-11-8-15(16(26-3)9-13(11)20)23-18(25)12-6-4-5-7-14(12)22-19(23)27-10-17(24)21-2/h4-9H,10H2,1-3H3,(H,21,24).
What are the key properties of 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide?
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 403.89 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 7214489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).