4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide

C22H24N4O4S — CID 2119181

IUPAC4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
SMILESCCOCCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H24N4O4S/c1-2-30-13-5-12-26-21(29)17-6-3-4-7-18(17)25-22(26)31-14-19(27)24-16-10-8-15(9-11-16)20(23)28/h3-4,6-11H,2,5,12-14H2,1H3,(H2,23,28)(H,24,27)
InChIKeyTYEWDNKLUKZXBJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.65
Rot. Bonds10

About 4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide

4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide (PubChem CID 2119181) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
PubChem CID2119181
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
SMILESCCOCCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H24N4O4S/c1-2-30-13-5-12-26-21(29)17-6-3-4-7-18(17)25-22(26)31-14-19(27)24-16-10-8-15(9-11-16)20(23)28/h3-4,6-11H,2,5,12-14H2,1H3,(H2,23,28)(H,24,27)
InChIKeyTYEWDNKLUKZXBJ-UHFFFAOYSA-N
XLogP2.65
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.65
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

Ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2959700
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
4(3H)-Quinazolinone, 2-(ethylthio)-3-phenyl-
CID 63761
Ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 791485
2-(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 680931
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
Ethyl 2-[3-(2-methylpropyl)-4-oxo-3-hydroquinazolin-2-ylthio]acetate
CID 856662
N-(2,4-dimethylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 975079
N-(cyclohexylcarbamoyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2084944
N-cyclopropyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2364960
2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2434718
2-[2-(Azetidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2456205

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide (CID 2119181) is 4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide is CCOCCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is TYEWDNKLUKZXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-2-30-13-5-12-26-21(29)17-6-3-4-7-18(17)25-22(26)31-14-19(27)24-16-10-8-15(9-11-16)20(23)28/h3-4,6-11H,2,5,12-14H2,1H3,(H2,23,28)(H,24,27).
What are the key properties of 4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 440.53 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 2119181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).