ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate

C25H24N4O4S — CID 135891157

IUPACethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H24N4O4S/c1-3-33-25(32)22-18(16-9-5-4-6-10-16)15-34-24(22)28-21(30)14-29(2)13-20-26-19-12-8-7-11-17(19)23(31)27-20/h4-12,15H,3,13-14H2,1-2H3,(H,28,30)(H,26,27,31)
InChIKeyZROHTIWGOXYQOG-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.90
Rot. Bonds8

About ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 135891157) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID135891157
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Nameethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H24N4O4S/c1-3-33-25(32)22-18(16-9-5-4-6-10-16)15-34-24(22)28-21(30)14-29(2)13-20-26-19-12-8-7-11-17(19)23(31)27-20/h4-12,15H,3,13-14H2,1-2H3,(H,28,30)(H,26,27,31)
InChIKeyZROHTIWGOXYQOG-UHFFFAOYSA-N
XLogP3.90
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 135927443
ethyl 4-(furan-2-yl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 135891163
ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 135927450
2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 135901476
N-(2-ethoxyphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135619644
ethyl 4-(furan-2-yl)-2-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 135519700
N-(2,6-diethylphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135854716
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
N-(4-methoxyphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135836433
ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22194358
N-(2-fluorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135473828
ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 55838969

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 135891157) is ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is ZROHTIWGOXYQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-3-33-25(32)22-18(16-9-5-4-6-10-16)15-34-24(22)28-21(30)14-29(2)13-20-26-19-12-8-7-11-17(19)23(31)27-20/h4-12,15H,3,13-14H2,1-2H3,(H,28,30)(H,26,27,31).
What are the key properties of ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 135891157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).