[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C29H33N3O4S — CID 99639338

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 99639338) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 99639338
• Molecular Formula: C29H33N3O4S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: CCNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)C[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C29H33N3O4S/c1-6-30-28(35)32-26(33)17(2)36-27(34)24-21-11-7-8-12-23(21)31-25-18(15-20-10-9-13-37-20)14-19(16-22(24)25)29(3,4)5/h7-13,15,17,19H,6,14,16H2,1-5H3,(H2,30,32,33,35)/b18-15-/t17-,19-/m0/s1
• InChIKey: QWEHHSKIGVNPPL-FTRGHRANSA-N
• XLogP: 5.84
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [(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) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)C[C@H](C(C)(C)C)C2.

What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is QWEHHSKIGVNPPL-FTRGHRANSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-6-30-28(35)32-26(33)17(2)36-27(34)24-21-11-7-8-12-23(21)31-25-18(15-20-10-9-13-37-20)14-19(16-22(24)25)29(3,4)5/h7-13,15,17,19H,6,14,16H2,1-5H3,(H2,30,32,33,35)/b18-15-/t17-,19-/m0/s1.

What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 519.67 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 99639338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).