N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid

C39H41ClF2N4O8S — CID 56671643

IUPACN-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)s2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C35H35ClF2N4O2S.C4H6O6/c1-3-40(4-2)20-21-41(22-24-12-14-25(15-13-24)30-17-18-31(36)45-30)33(43)23-42-29-11-6-5-9-27(29)35(44)39-32(42)19-16-26-8-7-10-28(37)34(26)38;5-1(3(7)8)2(6)4(9)10/h5-15,17-18H,3-4,16,19-23H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKDXIVIIMBPIBHN-UHFFFAOYSA-N
MW799.29 g/mol
LogP5.09
Rot. Bonds16

About N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid

N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 56671643) has the molecular formula C39H41ClF2N4O8S and a molecular weight of 799.29 g/mol. Its IUPAC name is N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid
PubChem CID56671643
Molecular FormulaC39H41ClF2N4O8S
Molecular Weight799.29 g/mol
Exact Mass798.23
IUPAC NameN-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)s2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C35H35ClF2N4O2S.C4H6O6/c1-3-40(4-2)20-21-41(22-24-12-14-25(15-13-24)30-17-18-31(36)45-30)33(43)23-42-29-11-6-5-9-27(29)35(44)39-32(42)19-16-26-8-7-10-28(37)34(26)38;5-1(3(7)8)2(6)4(9)10/h5-15,17-18H,3-4,16,19-23H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKDXIVIIMBPIBHN-UHFFFAOYSA-N
XLogP5.09
TPSA173.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.29
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid (CID 56671643) is N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid is CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)s2)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-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is KDXIVIIMBPIBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF2N4O2S.C4H6O6/c1-3-40(4-2)20-21-41(22-24-12-14-25(15-13-24)30-17-18-31(36)45-30)33(43)23-42-29-11-6-5-9-27(29)35(44)39-32(42)19-16-26-8-7-10-28(37)34(26)38;5-1(3(7)8)2(6)4(9)10/h5-15,17-18H,3-4,16,19-23H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid?
N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 799.29 g/mol, XLogP of 5.09, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 56671643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).