ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H31NO11S — CID 98053690

IUPACethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)sc2c1CCCC2
InChIInChI=1S/C24H31NO11S/c1-6-32-24(31)19-16-9-7-8-10-18(16)37-23(19)25-22(30)21(36-15(5)29)20(35-14(4)28)17(34-13(3)27)11-33-12(2)26/h17,20-21H,6-11H2,1-5H3,(H,25,30)/t17-,20+,21+/m1/s1
InChIKeyVBXTZRIJUOTCTN-QMMLZNLJSA-N
MW541.58 g/mol
LogP2.10
Rot. Bonds11

About ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98053690) has the molecular formula C24H31NO11S and a molecular weight of 541.58 g/mol. Its IUPAC name is ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID98053690
Molecular FormulaC24H31NO11S
Molecular Weight541.58 g/mol
Exact Mass541.16
IUPAC Nameethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)sc2c1CCCC2
InChIInChI=1S/C24H31NO11S/c1-6-32-24(31)19-16-9-7-8-10-18(16)37-23(19)25-22(30)21(36-15(5)29)20(35-14(4)28)17(34-13(3)27)11-33-12(2)26/h17,20-21H,6-11H2,1-5H3,(H,25,30)/t17-,20+,21+/m1/s1
InChIKeyVBXTZRIJUOTCTN-QMMLZNLJSA-N
XLogP2.10
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
ethyl 2-[2-(propylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10404881
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[2-(butan-2-ylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792197
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 4-(4-phenylphenyl)-2-[[(2R,3R,4S)-2,3,4,5-tetraacetyloxypentanoyl]amino]thiophene-3-carboxylate
CID 99693639
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24631116
ethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5061210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98053690) is ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VBXTZRIJUOTCTN-QMMLZNLJSA-N. The full InChI is InChI=1S/C24H31NO11S/c1-6-32-24(31)19-16-9-7-8-10-18(16)37-23(19)25-22(30)21(36-15(5)29)20(35-14(4)28)17(34-13(3)27)11-33-12(2)26/h17,20-21H,6-11H2,1-5H3,(H,25,30)/t17-,20+,21+/m1/s1.
What are the key properties of ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 541.58 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98053690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).