[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H20N2O5S2 — CID 7835273

IUPAC[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H20N2O5S2/c1-11(17(21)20-12-6-8-13(9-7-12)27(19,23)24)25-18(22)15-10-26-16-5-3-2-4-14(15)16/h6-11H,2-5H2,1H3,(H,20,21)(H2,19,23,24)/t11-/m1/s1
InChIKeyQXIFBZANFRQUOK-LLVKDONJSA-N
MW408.50 g/mol
LogP2.46
Rot. Bonds5

About [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835273) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7835273
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H20N2O5S2/c1-11(17(21)20-12-6-8-13(9-7-12)27(19,23)24)25-18(22)15-10-26-16-5-3-2-4-14(15)16/h6-11H,2-5H2,1H3,(H,20,21)(H2,19,23,24)/t11-/m1/s1
InChIKeyQXIFBZANFRQUOK-LLVKDONJSA-N
XLogP2.46
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46623429
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830679
N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146376
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835119
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835278
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238843
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987647
[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55320752
[(2R)-1-amino-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835295
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987711
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835273) is [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C[C@@H](OC(=O)c1csc2c1CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is QXIFBZANFRQUOK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-11(17(21)20-12-6-8-13(9-7-12)27(19,23)24)25-18(22)15-10-26-16-5-3-2-4-14(15)16/h6-11H,2-5H2,1H3,(H,20,21)(H2,19,23,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).