[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C23H21N3O4S — CID 6223700

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIInChI=1S/C23H21N3O4S/c1-13(21(27)26-23(29)24-2)30-22(28)19-16-7-3-4-8-18(16)25-20-14(9-10-17(19)20)12-15-6-5-11-31-15/h3-8,11-13H,9-10H2,1-2H3,(H2,24,26,27,29)/b14-12+
InChIKeyPVBRULDDFBPVHE-WYMLVPIESA-N
MW435.51 g/mol
LogP3.78
Rot. Bonds4

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 6223700) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID6223700
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIInChI=1S/C23H21N3O4S/c1-13(21(27)26-23(29)24-2)30-22(28)19-16-7-3-4-8-18(16)25-20-14(9-10-17(19)20)12-15-6-5-11-31-15/h3-8,11-13H,9-10H2,1-2H3,(H2,24,26,27,29)/b14-12+
InChIKeyPVBRULDDFBPVHE-WYMLVPIESA-N
XLogP3.78
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 6223700) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is PVBRULDDFBPVHE-WYMLVPIESA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-13(21(27)26-23(29)24-2)30-22(28)19-16-7-3-4-8-18(16)25-20-14(9-10-17(19)20)12-15-6-5-11-31-15/h3-8,11-13H,9-10H2,1-2H3,(H2,24,26,27,29)/b14-12+.
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 6223700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).