N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide

C21H22BrN3O3S — CID 55752519

IUPACN-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
SMILESCc1ccc2nc(SCC(=O)N(C)CCOc3ccc(Br)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C21H22BrN3O3S/c1-14-4-9-18-17(12-14)20(27)25(3)21(23-18)29-13-19(26)24(2)10-11-28-16-7-5-15(22)6-8-16/h4-9,12H,10-11,13H2,1-3H3
InChIKeyPINAZBUWLFWPQS-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.63
Rot. Bonds7

About N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide

N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide (PubChem CID 55752519) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
PubChem CID55752519
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
SMILESCc1ccc2nc(SCC(=O)N(C)CCOc3ccc(Br)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C21H22BrN3O3S/c1-14-4-9-18-17(12-14)20(27)25(3)21(23-18)29-13-19(26)24(2)10-11-28-16-7-5-15(22)6-8-16/h4-9,12H,10-11,13H2,1-3H3
InChIKeyPINAZBUWLFWPQS-UHFFFAOYSA-N
XLogP3.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide (CID 55752519) is N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide is Cc1ccc2nc(SCC(=O)N(C)CCOc3ccc(Br)cc3)n(C)c(=O)c2c1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is PINAZBUWLFWPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c1-14-4-9-18-17(12-14)20(27)25(3)21(23-18)29-13-19(26)24(2)10-11-28-16-7-5-15(22)6-8-16/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide?
N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 476.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 55752519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).