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

C26H26N4O4S — CID 135927450

IUPACethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H26N4O4S/c1-4-34-26(33)22-19(17-10-6-5-7-11-17)15-35-25(22)29-23(31)16(2)30(3)14-21-27-20-13-9-8-12-18(20)24(32)28-21/h5-13,15-16H,4,14H2,1-3H3,(H,29,31)(H,27,28,32)/t16-/m1/s1
InChIKeyZOSNJJJCGXUPSP-MRXNPFEDSA-N
MW490.59 g/mol
LogP4.29
Rot. Bonds8

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

ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 135927450) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID135927450
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Nameethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H26N4O4S/c1-4-34-26(33)22-19(17-10-6-5-7-11-17)15-35-25(22)29-23(31)16(2)30(3)14-21-27-20-13-9-8-12-18(20)24(32)28-21/h5-13,15-16H,4,14H2,1-3H3,(H,29,31)(H,27,28,32)/t16-/m1/s1
InChIKeyZOSNJJJCGXUPSP-MRXNPFEDSA-N
XLogP4.29
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.29
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-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]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-phenylthiophene-3-carboxylate
CID 135891157
ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 135927443
2-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoylamino]thiophene-3-carboxamide
CID 135959612
ethyl 4-(furan-2-yl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 135891163
(2R)-N-(4-chlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135920487
(2S)-N-(4-chlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135920488
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135899797
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 135898082
2-[[methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]methyl]-3H-quinazolin-4-one
CID 135878040
ethyl 2-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 46304598
N-(2,4-dichlorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanamide
CID 135462208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate (CID 135927450) is ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is ZOSNJJJCGXUPSP-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-4-34-26(33)22-19(17-10-6-5-7-11-17)15-35-25(22)29-23(31)16(2)30(3)14-21-27-20-13-9-8-12-18(20)24(32)28-21/h5-13,15-16H,4,14H2,1-3H3,(H,29,31)(H,27,28,32)/t16-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 135927450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).