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

C23H21N3O4S — CID 40786351

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCNC(=O)NC(=O)[C@H](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+/t13-/m0/s1
InChIKeyPVBRULDDFBPVHE-REQDGWNSSA-N
MW435.51 g/mol
LogP3.78
Rot. Bonds4

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

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 40786351) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID40786351
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCNC(=O)NC(=O)[C@H](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+/t13-/m0/s1
InChIKeyPVBRULDDFBPVHE-REQDGWNSSA-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

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Related Compounds

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26918338
[2-(methylcarbamoylamino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535438
[(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
naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4619663
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26057311
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (3Z)-3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98408808
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 98409480
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3566415
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 41165831
[2-(4-butan-2-ylanilino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 75409439
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 55458318
N-(2-methylsulfonylethyl)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 71886944

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 40786351) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is PVBRULDDFBPVHE-REQDGWNSSA-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+/t13-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[(2S)-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 [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 40786351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).