ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H19NO4S — CID 1084811

IUPACethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)CCC2=O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C16H19NO4S/c1-3-21-16(20)14-10-5-4-9(2)8-11(10)22-15(14)17-12(18)6-7-13(17)19/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyIFLKRLHOGVZXRB-VIFPVBQESA-N
MW321.40 g/mol
LogP2.70
Rot. Bonds3

About ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1084811) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1084811
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Nameethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2C(=O)CCC2=O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C16H19NO4S/c1-3-21-16(20)14-10-5-4-9(2)8-11(10)22-15(14)17-12(18)6-7-13(17)19/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyIFLKRLHOGVZXRB-VIFPVBQESA-N
XLogP2.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 124718841
ethyl (6R)-6-methyl-2-(tetrazol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95982195
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-6-methyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163947
(E)-4-[4-[(3S)-1-[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99130008
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl 6-methyl-2-[[2-(2-methylpropylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5054506
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
ethyl 2-(2,5-dioxopyrrol-1-yl)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71670366
ethyl 2-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2879508
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1084811) is ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N2C(=O)CCC2=O)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IFLKRLHOGVZXRB-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19NO4S/c1-3-21-16(20)14-10-5-4-9(2)8-11(10)22-15(14)17-12(18)6-7-13(17)19/h9H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-(2,5-dioxopyrrolidin-1-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1084811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).