diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate

C25H30N4O6S — CID 167996612

IUPACdiethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)CC2C=CC3=NC(C)=NC(=O)C3=C2)s1)C(=O)OCC
InChIInChI=1S/C25H30N4O6S/c1-5-34-22(30)12-9-19(25(33)35-6-2)28-24(32)20-10-11-21(36-20)29(4)14-16-7-8-18-17(13-16)23(31)27-15(3)26-18/h7-8,10-11,13,16,19H,5-6,9,12,14H2,1-4H3,(H,28,32)/t16?,19-/m0/s1
InChIKeyVGFDZYNKGZGTAF-CVMIBEPCSA-N
MW514.60 g/mol
LogP2.70
Rot. Bonds11

About diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate (PubChem CID 167996612) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate
PubChem CID167996612
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Namediethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)CC2C=CC3=NC(C)=NC(=O)C3=C2)s1)C(=O)OCC
InChIInChI=1S/C25H30N4O6S/c1-5-34-22(30)12-9-19(25(33)35-6-2)28-24(32)20-10-11-21(36-20)29(4)14-16-7-8-18-17(13-16)23(31)27-15(3)26-18/h7-8,10-11,13,16,19H,5-6,9,12,14H2,1-4H3,(H,28,32)/t16?,19-/m0/s1
InChIKeyVGFDZYNKGZGTAF-CVMIBEPCSA-N
XLogP2.70
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate with MolForge

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Related Compounds

diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
diethyl 2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate
CID 14842194
diethyl (2S)-2-[[5-[(2,4-diamino-5-ethylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanedioate
CID 10578442
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
CID 70110304
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedioate
CID 135485646
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate (CID 167996612) is diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)CC2C=CC3=NC(C)=NC(=O)C3=C2)s1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate?
The InChIKey is VGFDZYNKGZGTAF-CVMIBEPCSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-5-34-22(30)12-9-19(25(33)35-6-2)28-24(32)20-10-11-21(36-20)29(4)14-16-7-8-18-17(13-16)23(31)27-15(3)26-18/h7-8,10-11,13,16,19H,5-6,9,12,14H2,1-4H3,(H,28,32)/t16?,19-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate has a molecular weight of 514.60 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-6H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 167996612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).