ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate

C22H25N3O7S — CID 44817375

IUPACethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CSC2=C1C(=O)c1ncccc1C2=O
InChIInChI=1S/C22H25N3O7S/c1-6-31-19(29)22(25-18(28)11(2)24-20(30)32-21(3,4)5)10-33-17-13(22)16(27)14-12(15(17)26)8-7-9-23-14/h7-9,11H,6,10H2,1-5H3,(H,24,30)(H,25,28)/t11-,22?/m0/s1
InChIKeyMYPNYFKKSLBIKB-OEIUOCRHSA-N
MW475.52 g/mol
LogP1.79
Rot. Bonds5

About ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate

ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate (PubChem CID 44817375) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate
PubChem CID44817375
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Nameethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CSC2=C1C(=O)c1ncccc1C2=O
InChIInChI=1S/C22H25N3O7S/c1-6-31-19(29)22(25-18(28)11(2)24-20(30)32-21(3,4)5)10-33-17-13(22)16(27)14-12(15(17)26)8-7-9-23-14/h7-9,11H,6,10H2,1-5H3,(H,24,30)(H,25,28)/t11-,22?/m0/s1
InChIKeyMYPNYFKKSLBIKB-OEIUOCRHSA-N
XLogP1.79
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-3-amino-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate
CID 25179522
ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
CID 11259520
tert-butyl N-[(2R)-1-oxo-1-(2-pyrimidin-2-ylhydrazinyl)propan-2-yl]carbamate
CID 47451667
tert-butyl N-[2-(5,10-dioxopyrido[3,2-g]quinolin-6-yl)ethyl]carbamate
CID 10937100
ethyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 140688418
ethyl (1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylcyclopent-2-ene-1-carboxylate
CID 11630771
tert-butyl N-[(2R)-1-[2-(2-methyl-1,3-thiazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 119050634
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 174765561
tert-butyl N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 14774478
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
diethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 86691276

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate?
The IUPAC name of ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate (CID 44817375) is ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate?
The canonical SMILES for ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate is CCOC(=O)C1(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)CSC2=C1C(=O)c1ncccc1C2=O.
What is the InChIKey of ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate?
The InChIKey is MYPNYFKKSLBIKB-OEIUOCRHSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-6-31-19(29)22(25-18(28)11(2)24-20(30)32-21(3,4)5)10-33-17-13(22)16(27)14-12(15(17)26)8-7-9-23-14/h7-9,11H,6,10H2,1-5H3,(H,24,30)(H,25,28)/t11-,22?/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate?
ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4,9-dioxo-2H-thieno[2,3-g]quinoline-3-carboxylate is sourced from PubChem (CID 44817375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).