[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate

C22H25NO6S — CID 55375119

IUPAC[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)C1CCOCC1
InChIInChI=1S/C22H25NO6S/c1-3-28-22(26)17-13-18(15-7-5-4-6-8-15)30-20(17)23-19(24)14(2)29-21(25)16-9-11-27-12-10-16/h4-8,13-14,16H,3,9-12H2,1-2H3,(H,23,24)
InChIKeyZRCXQCIWZXNBDZ-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.89
Rot. Bonds7

About [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate

[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate (PubChem CID 55375119) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
PubChem CID55375119
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)C1CCOCC1
InChIInChI=1S/C22H25NO6S/c1-3-28-22(26)17-13-18(15-7-5-4-6-8-15)30-20(17)23-19(24)14(2)29-21(25)16-9-11-27-12-10-16/h4-8,13-14,16H,3,9-12H2,1-2H3,(H,23,24)
InChIKeyZRCXQCIWZXNBDZ-UHFFFAOYSA-N
XLogP3.89
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate with MolForge

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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] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2092443
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 3980465
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
[(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-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 4043808
ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
CID 2446084
[(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-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate
CID 4020125

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate?
The IUPAC name of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate (CID 55375119) is [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate.
What is the SMILES notation for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate?
The canonical SMILES for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)C1CCOCC1.
What is the InChIKey of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate?
The InChIKey is ZRCXQCIWZXNBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-3-28-22(26)17-13-18(15-7-5-4-6-8-15)30-20(17)23-19(24)14(2)29-21(25)16-9-11-27-12-10-16/h4-8,13-14,16H,3,9-12H2,1-2H3,(H,23,24).
What are the key properties of [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate?
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate is sourced from PubChem (CID 55375119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).