[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C21H21NO6S — CID 7792228

IUPAC[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCc2sc(C(=O)OCC(=O)NC(=O)[C@@H]3COc4ccccc4O3)cc2C1
InChIInChI=1S/C21H21NO6S/c1-12-6-7-17-13(8-12)9-18(29-17)21(25)27-11-19(23)22-20(24)16-10-26-14-4-2-3-5-15(14)28-16/h2-5,9,12,16H,6-8,10-11H2,1H3,(H,22,23,24)/t12-,16+/m1/s1
InChIKeyVWSFMKISGUZUEP-WBMJQRKESA-N
MW415.47 g/mol
LogP2.51
Rot. Bonds4

About [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7792228) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7792228
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@@H]1CCc2sc(C(=O)OCC(=O)NC(=O)[C@@H]3COc4ccccc4O3)cc2C1
InChIInChI=1S/C21H21NO6S/c1-12-6-7-17-13(8-12)9-18(29-17)21(25)27-11-19(23)22-20(24)16-10-26-14-4-2-3-5-15(14)28-16/h2-5,9,12,16H,6-8,10-11H2,1H3,(H,22,23,24)/t12-,16+/m1/s1
InChIKeyVWSFMKISGUZUEP-WBMJQRKESA-N
XLogP2.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

(2-benzamido-2-oxoethyl) (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792206
[2-(methylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792142
[2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 6915602
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2500514
[2-(2-bromoanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402649
[2-(3-acetylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515803
[2-(2,6-difluoroanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515813
[2-(2,6-diethylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515823
[2-(3-fluoroanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401640
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792393
[2-(3-methoxyanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792308
[2-(cycloheptylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402608

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7792228) is [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@@H]1CCc2sc(C(=O)OCC(=O)NC(=O)[C@@H]3COc4ccccc4O3)cc2C1.
What is the InChIKey of [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is VWSFMKISGUZUEP-WBMJQRKESA-N. The full InChI is InChI=1S/C21H21NO6S/c1-12-6-7-17-13(8-12)9-18(29-17)21(25)27-11-19(23)22-20(24)16-10-26-14-4-2-3-5-15(14)28-16/h2-5,9,12,16H,6-8,10-11H2,1H3,(H,22,23,24)/t12-,16+/m1/s1.
What are the key properties of [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7792228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).