(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C31H28N4O3S — CID 98409174

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)[C@H]1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)OCn3nnc4ccccc4c3=O)c2C1
InChIInChI=1S/C31H28N4O3S/c1-31(2,3)20-15-19(16-21-9-8-14-39-21)28-24(17-20)27(22-10-4-6-12-25(22)32-28)30(37)38-18-35-29(36)23-11-5-7-13-26(23)33-34-35/h4-14,16,20H,15,17-18H2,1-3H3/b19-16-/t20-/m0/s1
InChIKeyGFQXZDRGXCGNPJ-IZBXUMLASA-N
MW536.66 g/mol
LogP6.36
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98409174) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID98409174
Molecular FormulaC31H28N4O3S
Molecular Weight536.66 g/mol
Exact Mass536.19
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)[C@H]1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)OCn3nnc4ccccc4c3=O)c2C1
InChIInChI=1S/C31H28N4O3S/c1-31(2,3)20-15-19(16-21-9-8-14-39-21)28-24(17-20)27(22-10-4-6-12-25(22)32-28)30(37)38-18-35-29(36)23-11-5-7-13-26(23)33-34-35/h4-14,16,20H,15,17-18H2,1-3H3/b19-16-/t20-/m0/s1
InChIKeyGFQXZDRGXCGNPJ-IZBXUMLASA-N
XLogP6.36
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6038975
[2-(butan-2-ylamino)-2-oxoethyl] 2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4002350
[2-(1H-indol-3-yl)-2-oxoethyl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409210
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 99639338
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23907275
(4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide
CID 167917897
cyanomethyl 2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5040439
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 98593868
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409233
naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4619663
cyanomethyl (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7454716
(6,7-dihydroxy-2-oxochromen-4-yl)methyl 4-(1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 71953583

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 98409174) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is CC(C)(C)[C@H]1C/C(=C/c2cccs2)c2nc3ccccc3c(C(=O)OCn3nnc4ccccc4c3=O)c2C1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is GFQXZDRGXCGNPJ-IZBXUMLASA-N. The full InChI is InChI=1S/C31H28N4O3S/c1-31(2,3)20-15-19(16-21-9-8-14-39-21)28-24(17-20)27(22-10-4-6-12-25(22)32-28)30(37)38-18-35-29(36)23-11-5-7-13-26(23)33-34-35/h4-14,16,20H,15,17-18H2,1-3H3/b19-16-/t20-/m0/s1.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 536.66 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98409174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).