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

C22H25N3O4S — CID 2617282

IUPAC2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O4S/c1-3-29-14-6-13-25-21(27)18-7-4-5-8-19(18)24-22(25)30-15-20(26)23-16-9-11-17(28-2)12-10-16/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,23,26)
InChIKeyHNWMDUCZMOSHRA-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.56
Rot. Bonds10

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

2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 2617282) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID2617282
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O4S/c1-3-29-14-6-13-25-21(27)18-7-4-5-8-19(18)24-22(25)30-15-20(26)23-16-9-11-17(28-2)12-10-16/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,23,26)
InChIKeyHNWMDUCZMOSHRA-UHFFFAOYSA-N
XLogP3.56
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 2617282) is 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is CCOCCCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is HNWMDUCZMOSHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-29-14-6-13-25-21(27)18-7-4-5-8-19(18)24-22(25)30-15-20(26)23-16-9-11-17(28-2)12-10-16/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 427.53 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 2617282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).