ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate

C18H16N4O6S — CID 55465085

IUPACethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1C
InChIInChI=1S/C18H16N4O6S/c1-3-28-18(25)16-10(2)6-15(29-16)20-14(23)8-21-9-19-13-7-11(22(26)27)4-5-12(13)17(21)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)
InChIKeyQNBWXMQJSMMLGL-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.49
Rot. Bonds6

About ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 55465085) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID55465085
Molecular FormulaC18H16N4O6S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Nameethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1C
InChIInChI=1S/C18H16N4O6S/c1-3-28-18(25)16-10(2)6-15(29-16)20-14(23)8-21-9-19-13-7-11(22(26)27)4-5-12(13)17(21)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)
InChIKeyQNBWXMQJSMMLGL-UHFFFAOYSA-N
XLogP2.49
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4850916
N-(2,5-diethoxyphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465483
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4034361
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465478
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55379185
methyl 1-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665215
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310
N,N-dimethyl-4-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 55308132
N-[(2,4-dimethylphenyl)carbamoyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55308269
N-(2-tert-butylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2485179

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate (CID 55465085) is ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is QNBWXMQJSMMLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S/c1-3-28-18(25)16-10(2)6-15(29-16)20-14(23)8-21-9-19-13-7-11(22(26)27)4-5-12(13)17(21)24/h4-7,9H,3,8H2,1-2H3,(H,20,23).
What are the key properties of ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55465085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).