[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C31H36N2O3S — CID 6038975

IUPAC[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)C1C/C(=C\c2cccs2)c2nc3ccccc3c(C(=O)OCC(=O)N3CCCCCC3)c2C1
InChIInChI=1S/C31H36N2O3S/c1-31(2,3)22-17-21(18-23-11-10-16-37-23)29-25(19-22)28(24-12-6-7-13-26(24)32-29)30(35)36-20-27(34)33-14-8-4-5-9-15-33/h6-7,10-13,16,18,22H,4-5,8-9,14-15,17,19-20H2,1-3H3/b21-18+
InChIKeyWKUJWBQKYPEFIF-DYTRJAOYSA-N
MW516.71 g/mol
LogP7.00
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 6038975) has the molecular formula C31H36N2O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID6038975
Molecular FormulaC31H36N2O3S
Molecular Weight516.71 g/mol
Exact Mass516.24
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCC(C)(C)C1C/C(=C\c2cccs2)c2nc3ccccc3c(C(=O)OCC(=O)N3CCCCCC3)c2C1
InChIInChI=1S/C31H36N2O3S/c1-31(2,3)22-17-21(18-23-11-10-16-37-23)29-25(19-22)28(24-12-6-7-13-26(24)32-29)30(35)36-20-27(34)33-14-8-4-5-9-15-33/h6-7,10-13,16,18,22H,4-5,8-9,14-15,17,19-20H2,1-3H3/b21-18+
InChIKeyWKUJWBQKYPEFIF-DYTRJAOYSA-N
XLogP7.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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
(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
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7840040
(2-morpholin-4-yl-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535444
[(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
(2-oxo-2-piperidin-1-ylethyl) 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5133664
(2-oxo-2-pyrrolidin-1-ylethyl) (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6522887
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S,4E)-2-tert-butyl-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409156
(4Z)-2-tert-butyl-N-[(3-phenylmethoxycyclobutyl)methyl]-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxamide
CID 167917897
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3910478
[2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4679943

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 6038975) is [2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is CC(C)(C)C1C/C(=C\c2cccs2)c2nc3ccccc3c(C(=O)OCC(=O)N3CCCCCC3)c2C1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is WKUJWBQKYPEFIF-DYTRJAOYSA-N. The full InChI is InChI=1S/C31H36N2O3S/c1-31(2,3)22-17-21(18-23-11-10-16-37-23)29-25(19-22)28(24-12-6-7-13-26(24)32-29)30(35)36-20-27(34)33-14-8-4-5-9-15-33/h6-7,10-13,16,18,22H,4-5,8-9,14-15,17,19-20H2,1-3H3/b21-18+.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 516.71 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] (4E)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 6038975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).