2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

C22H23N3O5S — CID 3335744

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O5S/c1-28-10-4-9-23-20(26)13-31-22-24-17-6-3-2-5-16(17)21(27)25(22)12-15-7-8-18-19(11-15)30-14-29-18/h2-3,5-8,11H,4,9-10,12-14H2,1H3,(H,23,26)
InChIKeyOECLEYXYYSAPNP-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.42
Rot. Bonds9

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 3335744) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID3335744
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O5S/c1-28-10-4-9-23-20(26)13-31-22-24-17-6-3-2-5-16(17)21(27)25(22)12-15-7-8-18-19(11-15)30-14-29-18/h2-3,5-8,11H,4,9-10,12-14H2,1H3,(H,23,26)
InChIKeyOECLEYXYYSAPNP-UHFFFAOYSA-N
XLogP2.42
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 3335744) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is OECLEYXYYSAPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-28-10-4-9-23-20(26)13-31-22-24-17-6-3-2-5-16(17)21(27)25(22)12-15-7-8-18-19(11-15)30-14-29-18/h2-3,5-8,11H,4,9-10,12-14H2,1H3,(H,23,26).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 441.51 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 3335744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).