N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

C42H46F2N4O8S — CID 69216475

IUPACN-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(SC)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C38H40F2N4O2S.C4H6O6/c1-4-42(5-2)23-24-43(25-27-13-15-28(16-14-27)29-17-20-31(47-3)21-18-29)36(45)26-44-34-12-7-6-10-32(34)38(46)41-35(44)22-19-30-9-8-11-33(39)37(30)40;5-1(3(7)8)2(6)4(9)10/h6-18,20-21H,4-5,19,22-26H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyUKVVKTVTGAXAPW-UHFFFAOYSA-N
MW804.91 g/mol
LogP5.10
Rot. Bonds17

About N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid

N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 69216475) has the molecular formula C42H46F2N4O8S and a molecular weight of 804.91 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
PubChem CID69216475
Molecular FormulaC42H46F2N4O8S
Molecular Weight804.91 g/mol
Exact Mass804.30
IUPAC NameN-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(SC)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C38H40F2N4O2S.C4H6O6/c1-4-42(5-2)23-24-43(25-27-13-15-28(16-14-27)29-17-20-31(47-3)21-18-29)36(45)26-44-34-12-7-6-10-32(34)38(46)41-35(44)22-19-30-9-8-11-33(39)37(30)40;5-1(3(7)8)2(6)4(9)10/h6-18,20-21H,4-5,19,22-26H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyUKVVKTVTGAXAPW-UHFFFAOYSA-N
XLogP5.10
TPSA173.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid (CID 69216475) is N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is CCN(CC)CCN(Cc1ccc(-c2ccc(SC)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is UKVVKTVTGAXAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N4O2S.C4H6O6/c1-4-42(5-2)23-24-43(25-27-13-15-28(16-14-27)29-17-20-31(47-3)21-18-29)36(45)26-44-34-12-7-6-10-32(34)38(46)41-35(44)22-19-30-9-8-11-33(39)37(30)40;5-1(3(7)8)2(6)4(9)10/h6-18,20-21H,4-5,19,22-26H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid?
N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 804.91 g/mol, XLogP of 5.10, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[[4-(4-methylsulfanylphenyl)phenyl]methyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69216475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).