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

C23H22N4O4S2 — CID 135927443

IUPACethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H22N4O4S2/c1-3-31-23(30)20-15(17-9-6-10-32-17)13-33-22(20)26-19(28)12-27(2)11-18-24-16-8-5-4-7-14(16)21(29)25-18/h4-10,13H,3,11-12H2,1-2H3,(H,26,28)(H,24,25,29)
InChIKeyLVWISQDZUQFOCE-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.96
Rot. Bonds8

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

ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 135927443) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID135927443
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Nameethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H22N4O4S2/c1-3-31-23(30)20-15(17-9-6-10-32-17)13-33-22(20)26-19(28)12-27(2)11-18-24-16-8-5-4-7-14(16)21(29)25-18/h4-10,13H,3,11-12H2,1-2H3,(H,26,28)(H,24,25,29)
InChIKeyLVWISQDZUQFOCE-UHFFFAOYSA-N
XLogP3.96
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-thiophen-2-ylthiophene-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-phenylthiophene-3-carboxylate
CID 135891157
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
ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55922308
2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 135901476
N-(2,6-dimethylphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808933
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-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3415841
N-(4-methoxyphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135836433
2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 135783121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 135927443) is ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)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-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is LVWISQDZUQFOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-3-31-23(30)20-15(17-9-6-10-32-17)13-33-22(20)26-19(28)12-27(2)11-18-24-16-8-5-4-7-14(16)21(29)25-18/h4-10,13H,3,11-12H2,1-2H3,(H,26,28)(H,24,25,29).
What are the key properties of ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 135927443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).