4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid

C21H21NO5S — CID 19390219

IUPAC4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
SMILESCOc1ccc2sc(C(=O)NCc3ccc(C(=O)O)cc3)c(OC(C)C)c2c1
InChIInChI=1S/C21H21NO5S/c1-12(2)27-18-16-10-15(26-3)8-9-17(16)28-19(18)20(23)22-11-13-4-6-14(7-5-13)21(24)25/h4-10,12H,11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyUTWBWKUTVIBCAE-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.33
Rot. Bonds7

About 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid

4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 19390219) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
PubChem CID19390219
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
SMILESCOc1ccc2sc(C(=O)NCc3ccc(C(=O)O)cc3)c(OC(C)C)c2c1
InChIInChI=1S/C21H21NO5S/c1-12(2)27-18-16-10-15(26-3)8-9-17(16)28-19(18)20(23)22-11-13-4-6-14(7-5-13)21(24)25/h4-10,12H,11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyUTWBWKUTVIBCAE-UHFFFAOYSA-N
XLogP4.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

3-Methoxybenzyl 3-(Piperidin-4-Yloxy)-1-Benzothiophene-2-Carboxylate
CID 70678410
9-methoxy-3,4-dihydro-2H-benzothiopheno[2,3-f][1,4]oxazepin-5-one
CID 512548
2-(3-Methoxyphenyl)ethyl 3-(4-piperidyloxy)benzothiophene-2-carboxylate
CID 71586087
Ethyl 3-methyl-6-[3-(methylcarbamoyl)phenoxy]-1-benzothiophene-2-carboxylate
CID 132022622
4-[(1S)-1-[[2-[(3-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 156073538
5-methoxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 137635339
N-benzyl-5-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 137648707
N-benzyl-5-methoxy-1-benzothiophene-2-carboxamide
CID 137657739
N-(2-ethoxybenzoyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 168275200
5-methoxy-N-(2-methoxybenzoyl)-1-benzothiophene-2-carboxamide
CID 168284135
5-methoxy-N-(2-propoxybenzoyl)-1-benzothiophene-2-carboxamide
CID 168288381
5-Hydroxy-3-isopropoxy-benzo[b]thiophene-2-carboxylic acid amide
CID 10106199

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid (CID 19390219) is 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid is COc1ccc2sc(C(=O)NCc3ccc(C(=O)O)cc3)c(OC(C)C)c2c1.
What is the InChIKey of 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is UTWBWKUTVIBCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-12(2)27-18-16-10-15(26-3)8-9-17(16)28-19(18)20(23)22-11-13-4-6-14(7-5-13)21(24)25/h4-10,12H,11H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 399.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methoxy-3-propan-2-yloxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 19390219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).