ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C19H20N4O4S — CID 7698554

IUPACethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C19H20N4O4S/c1-4-27-19(26)13-9-15(11(2)3)28-17(13)20-16(24)10-23-18(25)12-7-5-6-8-14(12)21-22-23/h5-9,11H,4,10H2,1-3H3,(H,20,24)
InChIKeyNVXVKNUFZFENKF-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.79
Rot. Bonds6

About ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 7698554) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID7698554
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Nameethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C19H20N4O4S/c1-4-27-19(26)13-9-15(11(2)3)28-17(13)20-16(24)10-23-18(25)12-7-5-6-8-14(12)21-22-23/h5-9,11H,4,10H2,1-3H3,(H,20,24)
InChIKeyNVXVKNUFZFENKF-UHFFFAOYSA-N
XLogP2.79
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 7504335
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
N-(4-butan-2-ylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78766557
ethyl 2-[[2-[2-(2-oxo-1-pyridinyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8986965
ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 39902793
methyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]benzoate
CID 2714539
3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2121141
ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 4788912
ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92759883
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24647730
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 7698554) is ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is NVXVKNUFZFENKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-4-27-19(26)13-9-15(11(2)3)28-17(13)20-16(24)10-23-18(25)12-7-5-6-8-14(12)21-22-23/h5-9,11H,4,10H2,1-3H3,(H,20,24).
What are the key properties of ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 7698554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).