methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate

C21H21NO5S2 — CID 16837986

IUPACmethyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)Cc1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C21H21NO5S2/c1-13(2)29(25,26)15-10-8-14(9-11-15)12-18(23)22-19-16-6-4-5-7-17(16)28-20(19)21(24)27-3/h4-11,13H,12H2,1-3H3,(H,22,23)
InChIKeyABDRLFMGIRWXJZ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.05
Rot. Bonds6

About methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 16837986) has the molecular formula C21H21NO5S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID16837986
Molecular FormulaC21H21NO5S2
Molecular Weight431.54 g/mol
Exact Mass431.09
IUPAC Namemethyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)Cc1ccc(S(=O)(=O)C(C)C)cc1
InChIInChI=1S/C21H21NO5S2/c1-13(2)29(25,26)15-10-8-14(9-11-15)12-18(23)22-19-16-6-4-5-7-17(16)28-20(19)21(24)27-3/h4-11,13H,12H2,1-3H3,(H,22,23)
InChIKeyABDRLFMGIRWXJZ-UHFFFAOYSA-N
XLogP4.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate (CID 16837986) is methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)Cc1ccc(S(=O)(=O)C(C)C)cc1.
What is the InChIKey of methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is ABDRLFMGIRWXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S2/c1-13(2)29(25,26)15-10-8-14(9-11-15)12-18(23)22-19-16-6-4-5-7-17(16)28-20(19)21(24)27-3/h4-11,13H,12H2,1-3H3,(H,22,23).
What are the key properties of methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16837986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).