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

C21H24N2O4S — CID 7401577

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1
InChIInChI=1S/C21H24N2O4S/c1-12-4-9-18-15(10-12)11-19(28-18)21(26)27-13(2)20(25)23-17-7-5-16(6-8-17)22-14(3)24/h5-8,11-13H,4,9-10H2,1-3H3,(H,22,24)(H,23,25)/t12-,13+/m0/s1
InChIKeyOJWLCSAGSIUVHJ-QWHCGFSZSA-N
MW400.50 g/mol
LogP4.02
Rot. Bonds5

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

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7401577) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7401577
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1
InChIInChI=1S/C21H24N2O4S/c1-12-4-9-18-15(10-12)11-19(28-18)21(26)27-13(2)20(25)23-17-7-5-16(6-8-17)22-14(3)24/h5-8,11-13H,4,9-10H2,1-3H3,(H,22,24)(H,23,25)/t12-,13+/m0/s1
InChIKeyOJWLCSAGSIUVHJ-QWHCGFSZSA-N
XLogP4.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402132
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42978909
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792196
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984777
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984775
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792051
[2-(4-acetamidophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792177
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8984876
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402201
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792287
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792075

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7401577) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is OJWLCSAGSIUVHJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-12-4-9-18-15(10-12)11-19(28-18)21(26)27-13(2)20(25)23-17-7-5-16(6-8-17)22-14(3)24/h5-8,11-13H,4,9-10H2,1-3H3,(H,22,24)(H,23,25)/t12-,13+/m0/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7401577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).