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

C28H30N2O3S — CID 26918338

IUPAC[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)C(=O)NCC1CCCCC1
InChIInChI=1S/C28H30N2O3S/c1-18(27(31)29-17-19-8-3-2-4-9-19)33-28(32)25-22-11-5-6-12-24(22)30-26-20(13-14-23(25)26)16-21-10-7-15-34-21/h5-7,10-12,15-16,18-19H,2-4,8-9,13-14,17H2,1H3,(H,29,31)/b20-16+/t18-/m0/s1
InChIKeyBGSGVIMOPOIQIP-CSRGTXSUSA-N
MW474.63 g/mol
LogP6.02
Rot. Bonds6

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

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 26918338) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID26918338
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)C(=O)NCC1CCCCC1
InChIInChI=1S/C28H30N2O3S/c1-18(27(31)29-17-19-8-3-2-4-9-19)33-28(32)25-22-11-5-6-12-24(22)30-26-20(13-14-23(25)26)16-21-10-7-15-34-21/h5-7,10-12,15-16,18-19H,2-4,8-9,13-14,17H2,1H3,(H,29,31)/b20-16+/t18-/m0/s1
InChIKeyBGSGVIMOPOIQIP-CSRGTXSUSA-N
XLogP6.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 40786351
N-[[1-[(3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]methyl]acetamide
CID 55781255
[(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
[(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
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3910478
[2-(ethylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4570503
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 26828571
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 136861517
(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3429530
N-(2-methylsulfonylethyl)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 71886944
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3898319

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 26918338) is [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2)C(=O)NCC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is BGSGVIMOPOIQIP-CSRGTXSUSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-18(27(31)29-17-19-8-3-2-4-9-19)33-28(32)25-22-11-5-6-12-24(22)30-26-20(13-14-23(25)26)16-21-10-7-15-34-21/h5-7,10-12,15-16,18-19H,2-4,8-9,13-14,17H2,1H3,(H,29,31)/b20-16+/t18-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 474.63 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 26918338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).