[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H23NO4S — CID 8987763

IUPAC[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccccc1CNC(=O)[C@@H](C)OC(=O)c1csc2c1CCCC2
InChIInChI=1S/C20H23NO4S/c1-13(19(22)21-11-14-7-3-5-9-17(14)24-2)25-20(23)16-12-26-18-10-6-4-8-15(16)18/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyMGQSUXIQQBFRKE-CYBMUJFWSA-N
MW373.47 g/mol
LogP3.50
Rot. Bonds6

About [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8987763) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8987763
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccccc1CNC(=O)[C@@H](C)OC(=O)c1csc2c1CCCC2
InChIInChI=1S/C20H23NO4S/c1-13(19(22)21-11-14-7-3-5-9-17(14)24-2)25-20(23)16-12-26-18-10-6-4-8-15(16)18/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyMGQSUXIQQBFRKE-CYBMUJFWSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987711
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835239
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835278
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421267
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
[(2R)-1-amino-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835295
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625482
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382807
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830679
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976164
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664630
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975522

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8987763) is [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1ccccc1CNC(=O)[C@@H](C)OC(=O)c1csc2c1CCCC2.
What is the InChIKey of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MGQSUXIQQBFRKE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13(19(22)21-11-14-7-3-5-9-17(14)24-2)25-20(23)16-12-26-18-10-6-4-8-15(16)18/h3,5,7,9,12-13H,4,6,8,10-11H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8987763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).