2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

C37H34N6O6S2 — CID 46370309

IUPAC2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc2c1=O
InChIInChI=1S/C37H34N6O6S2/c1-48-30-18-9-7-16-28(30)38-32(44)22-50-36-40-26-14-5-3-12-24(26)34(46)42(36)20-11-21-43-35(47)25-13-4-6-15-27(25)41-37(43)51-23-33(45)39-29-17-8-10-19-31(29)49-2/h3-10,12-19H,11,20-23H2,1-2H3,(H,38,44)(H,39,45)
InChIKeyIVVNLMIEFZNRIT-UHFFFAOYSA-N
MW722.85 g/mol
LogP5.68
Rot. Bonds14

About 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide

2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 46370309) has the molecular formula C37H34N6O6S2 and a molecular weight of 722.85 g/mol. Its IUPAC name is 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
PubChem CID46370309
Molecular FormulaC37H34N6O6S2
Molecular Weight722.85 g/mol
Exact Mass722.20
IUPAC Name2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc2c1=O
InChIInChI=1S/C37H34N6O6S2/c1-48-30-18-9-7-16-28(30)38-32(44)22-50-36-40-26-14-5-3-12-24(26)34(46)42(36)20-11-21-43-35(47)25-13-4-6-15-27(25)41-37(43)51-23-33(45)39-29-17-8-10-19-31(29)49-2/h3-10,12-19H,11,20-23H2,1-2H3,(H,38,44)(H,39,45)
InChIKeyIVVNLMIEFZNRIT-UHFFFAOYSA-N
XLogP5.68
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[3-[2-(4-chloropyrazol-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 17025891
N-(2-ethoxyphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329894
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1071959
N-(2,4-dimethoxyphenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3596491
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 4793899
N-(2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3145208
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 16534790
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2478471
N-(2-acetylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40608287
2-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4536296
N-(2-ethoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4781935
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide (CID 46370309) is 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
The InChIKey is IVVNLMIEFZNRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O6S2/c1-48-30-18-9-7-16-28(30)38-32(44)22-50-36-40-26-14-5-3-12-24(26)34(46)42(36)20-11-21-43-35(47)25-13-4-6-15-27(25)41-37(43)51-23-33(45)39-29-17-8-10-19-31(29)49-2/h3-10,12-19H,11,20-23H2,1-2H3,(H,38,44)(H,39,45).
What are the key properties of 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide?
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 722.85 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 46370309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).