ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H26N2O6S2 — CID 55443266

IUPACethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccccc2SCC(N)=O)sc2c1CCCC2
InChIInChI=1S/C23H26N2O6S2/c1-3-30-23(29)19-14-8-4-7-11-17(14)33-21(19)25-20(27)13(2)31-22(28)15-9-5-6-10-16(15)32-12-18(24)26/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyLGCRQPHHOAQSDW-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.57
Rot. Bonds9

About ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55443266) has the molecular formula C23H26N2O6S2 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55443266
Molecular FormulaC23H26N2O6S2
Molecular Weight490.60 g/mol
Exact Mass490.12
IUPAC Nameethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccccc2SCC(N)=O)sc2c1CCCC2
InChIInChI=1S/C23H26N2O6S2/c1-3-30-23(29)19-14-8-4-7-11-17(14)33-21(19)25-20(27)13(2)31-22(28)15-9-5-6-10-16(15)32-12-18(24)26/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H2,24,26)(H,25,27)
InChIKeyLGCRQPHHOAQSDW-UHFFFAOYSA-N
XLogP3.57
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860315
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23744892
ethyl 2-[[(2S)-2-[4-(tetrazol-1-yl)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41319784
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
ethyl 2-[(2-methylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7065773
ethyl 2-[[(2S)-2-[2-(4-hydroxyphenyl)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92529063
ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16958764
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
ethyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55443266) is ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccccc2SCC(N)=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LGCRQPHHOAQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S2/c1-3-30-23(29)19-14-8-4-7-11-17(14)33-21(19)25-20(27)13(2)31-22(28)15-9-5-6-10-16(15)32-12-18(24)26/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H2,24,26)(H,25,27).
What are the key properties of ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55443266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).