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

C21H22FN3O3S — CID 7863485

IUPAC2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O3S/c1-2-28-12-6-11-25-20(27)17-9-3-4-10-18(17)24-21(25)29-14-19(26)23-16-8-5-7-15(22)13-16/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,23,26)
InChIKeyDHKXGHSLXWSACC-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.69
Rot. Bonds9

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

2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide (PubChem CID 7863485) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
PubChem CID7863485
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H22FN3O3S/c1-2-28-12-6-11-25-20(27)17-9-3-4-10-18(17)24-21(25)29-14-19(26)23-16-8-5-7-15(22)13-16/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,23,26)
InChIKeyDHKXGHSLXWSACC-UHFFFAOYSA-N
XLogP3.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 41378392
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276
2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2150517
N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 4006012
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
N-(2,4-dimethoxyphenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3596491
N-(3-bromophenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3494579
N-(3-acetylphenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510533
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 51365613
N-[4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-2-methoxyphenyl]furan-2-carboxamide
CID 3181449

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide (CID 7863485) is 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide is CCOCCCn1c(SCC(=O)Nc2cccc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
The InChIKey is DHKXGHSLXWSACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-2-28-12-6-11-25-20(27)17-9-3-4-10-18(17)24-21(25)29-14-19(26)23-16-8-5-7-15(22)13-16/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,23,26).
What are the key properties of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide?
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide has a molecular weight of 415.49 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 7863485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).