2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide

C22H25N3O4S — CID 37062714

IUPAC2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nc3ccccc3c(=O)n2CCCO)c1
InChIInChI=1S/C22H25N3O4S/c1-16-6-4-7-17(14-16)29-13-10-23-20(27)15-30-22-24-19-9-3-2-8-18(19)21(28)25(22)11-5-12-26/h2-4,6-9,14,26H,5,10-13,15H2,1H3,(H,23,27)
InChIKeyXLCUWMYRBLQBAE-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.37
Rot. Bonds10

About 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide

2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 37062714) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
PubChem CID37062714
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nc3ccccc3c(=O)n2CCCO)c1
InChIInChI=1S/C22H25N3O4S/c1-16-6-4-7-17(14-16)29-13-10-23-20(27)15-30-22-24-19-9-3-2-8-18(19)21(28)25(22)11-5-12-26/h2-4,6-9,14,26H,5,10-13,15H2,1H3,(H,23,27)
InChIKeyXLCUWMYRBLQBAE-UHFFFAOYSA-N
XLogP2.37
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35056387
N-[3-(3-methylphenoxy)propyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 112842061
N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954412
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 39803644
N-cycloheptyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4822867
N-(cyclohexylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 18083188
N-carbamoyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7954371
N-(5-chloro-2-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575489
2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 4093102
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 24523623
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 37062714) is 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide is Cc1cccc(OCCNC(=O)CSc2nc3ccccc3c(=O)n2CCCO)c1.
What is the InChIKey of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide?
The InChIKey is XLCUWMYRBLQBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-16-6-4-7-17(14-16)29-13-10-23-20(27)15-30-22-24-19-9-3-2-8-18(19)21(28)25(22)11-5-12-26/h2-4,6-9,14,26H,5,10-13,15H2,1H3,(H,23,27).
What are the key properties of 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide?
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 37062714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).