2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide

C38H36N6O4S2 — CID 46370273

IUPAC2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCn2c(SCC(=O)Nc3ccc(CC)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C38H36N6O4S2/c1-3-25-13-17-27(18-14-25)39-33(45)23-49-37-41-31-11-7-5-9-29(31)35(47)43(37)21-22-44-36(48)30-10-6-8-12-32(30)42-38(44)50-24-34(46)40-28-19-15-26(4-2)16-20-28/h5-20H,3-4,21-24H2,1-2H3,(H,39,45)(H,40,46)
InChIKeySFIRMCFRRIIEAB-UHFFFAOYSA-N
MW704.88 g/mol
LogP6.39
Rot. Bonds13

About 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide

2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide (PubChem CID 46370273) has the molecular formula C38H36N6O4S2 and a molecular weight of 704.88 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
PubChem CID46370273
Molecular FormulaC38H36N6O4S2
Molecular Weight704.88 g/mol
Exact Mass704.22
IUPAC Name2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCn2c(SCC(=O)Nc3ccc(CC)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C38H36N6O4S2/c1-3-25-13-17-27(18-14-25)39-33(45)23-49-37-41-31-11-7-5-9-29(31)35(47)43(37)21-22-44-36(48)30-10-6-8-12-32(30)42-38(44)50-24-34(46)40-28-19-15-26(4-2)16-20-28/h5-20H,3-4,21-24H2,1-2H3,(H,39,45)(H,40,46)
InChIKeySFIRMCFRRIIEAB-UHFFFAOYSA-N
XLogP6.39
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide with MolForge

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Related Compounds

2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7582874
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4646087
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 8674833
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 3900360
ethyl 4-[[2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925087
N-(2,6-diethylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329899
2-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 2486709
N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46821334

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide (CID 46370273) is 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCn2c(SCC(=O)Nc3ccc(CC)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide?
The InChIKey is SFIRMCFRRIIEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O4S2/c1-3-25-13-17-27(18-14-25)39-33(45)23-49-37-41-31-11-7-5-9-29(31)35(47)43(37)21-22-44-36(48)30-10-6-8-12-32(30)42-38(44)50-24-34(46)40-28-19-15-26(4-2)16-20-28/h5-20H,3-4,21-24H2,1-2H3,(H,39,45)(H,40,46).
What are the key properties of 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide?
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide has a molecular weight of 704.88 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 46370273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).