[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C21H21NO7S — CID 2092443

IUPAC[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)C1=COCCO1
InChIInChI=1S/C21H21NO7S/c1-3-27-20(24)15-11-17(14-7-5-4-6-8-14)30-19(15)22-18(23)13(2)29-21(25)16-12-26-9-10-28-16/h4-8,11-13H,3,9-10H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyOKVADSWAUBYKFN-ZDUSSCGKSA-N
MW431.47 g/mol
LogP3.35
Rot. Bonds7

About [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2092443) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2092443
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Name[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)C1=COCCO1
InChIInChI=1S/C21H21NO7S/c1-3-27-20(24)15-11-17(14-7-5-4-6-8-14)30-19(15)22-18(23)13(2)29-21(25)16-12-26-9-10-28-16/h4-8,11-13H,3,9-10H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyOKVADSWAUBYKFN-ZDUSSCGKSA-N
XLogP3.35
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5161161
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 4043808
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 3980465
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 41176249
ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
CID 2446084
[(2R)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2122693
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-5-methylthiophene-3-carboxylate
CID 60793830
[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2631249

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2092443) is [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)C1=COCCO1.
What is the InChIKey of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is OKVADSWAUBYKFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21NO7S/c1-3-27-20(24)15-11-17(14-7-5-4-6-8-14)30-19(15)22-18(23)13(2)29-21(25)16-12-26-9-10-28-16/h4-8,11-13H,3,9-10H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2092443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).