[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C19H27NO5S2 — CID 8985007

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cc2c(s1)CC[C@H](C)C2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H27NO5S2/c1-4-20(15-7-8-27(23,24)11-15)18(21)13(3)25-19(22)17-10-14-9-12(2)5-6-16(14)26-17/h10,12-13,15H,4-9,11H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeySDBZFJGRAWIBSN-KCQAQPDRSA-N
MW413.56 g/mol
LogP2.45
Rot. Bonds5

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 8985007) has the molecular formula C19H27NO5S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID8985007
Molecular FormulaC19H27NO5S2
Molecular Weight413.56 g/mol
Exact Mass413.13
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cc2c(s1)CC[C@H](C)C2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H27NO5S2/c1-4-20(15-7-8-27(23,24)11-15)18(21)13(3)25-19(22)17-10-14-9-12(2)5-6-16(14)26-17/h10,12-13,15H,4-9,11H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeySDBZFJGRAWIBSN-KCQAQPDRSA-N
XLogP2.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2512051
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2512054
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2124144
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625274
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984991
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984990
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46625982
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46621423
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1-benzofuran-5-carboxylate
CID 55601692
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 45353714

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 8985007) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCN(C(=O)[C@H](C)OC(=O)c1cc2c(s1)CC[C@H](C)C2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is SDBZFJGRAWIBSN-KCQAQPDRSA-N. The full InChI is InChI=1S/C19H27NO5S2/c1-4-20(15-7-8-27(23,24)11-15)18(21)13(3)25-19(22)17-10-14-9-12(2)5-6-16(14)26-17/h10,12-13,15H,4-9,11H2,1-3H3/t12-,13-,15+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 413.56 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8985007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).