N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H27N3O5S — CID 35056387

IUPACN-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(OCCNC(=O)CSc2nc3ccccc3c(=O)n2CCCO)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-30-17-8-10-18(11-9-17)31-15-12-24-21(28)16-32-23-25-20-7-4-3-6-19(20)22(29)26(23)13-5-14-27/h3-4,6-11,27H,2,5,12-16H2,1H3,(H,24,28)
InChIKeyLFNUPZMPVFOLBM-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.46
Rot. Bonds12

About N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 35056387) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID35056387
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(OCCNC(=O)CSc2nc3ccccc3c(=O)n2CCCO)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-30-17-8-10-18(11-9-17)31-15-12-24-21(28)16-32-23-25-20-7-4-3-6-19(20)22(29)26(23)13-5-14-27/h3-4,6-11,27H,2,5,12-16H2,1H3,(H,24,28)
InChIKeyLFNUPZMPVFOLBM-UHFFFAOYSA-N
XLogP2.46
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 37062714
N-(4-ethoxyphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 18091972
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4646087
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
2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 4093102
N-cycloheptyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4822867
N-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8634205
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylbutyl)acetamide
CID 55366134
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 7558965
N-(2-acetylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40608287
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 2696216

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 35056387) is N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCOc1ccc(OCCNC(=O)CSc2nc3ccccc3c(=O)n2CCCO)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LFNUPZMPVFOLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-30-17-8-10-18(11-9-17)31-15-12-24-21(28)16-32-23-25-20-7-4-3-6-19(20)22(29)26(23)13-5-14-27/h3-4,6-11,27H,2,5,12-16H2,1H3,(H,24,28).
What are the key properties of N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 457.55 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenoxy)ethyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 35056387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).