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

C21H21NO5S — CID 67798121

IUPAC4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
SMILESCCCOc1c(C(=O)NCc2ccc(C(=O)O)cc2)sc2ccc(OC)cc12
InChIInChI=1S/C21H21NO5S/c1-3-10-27-18-16-11-15(26-2)8-9-17(16)28-19(18)20(23)22-12-13-4-6-14(7-5-13)21(24)25/h4-9,11H,3,10,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWZNBMDBPUIHROM-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.33
Rot. Bonds8

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

4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 67798121) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
PubChem CID67798121
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid
SMILESCCCOc1c(C(=O)NCc2ccc(C(=O)O)cc2)sc2ccc(OC)cc12
InChIInChI=1S/C21H21NO5S/c1-3-10-27-18-16-11-15(26-2)8-9-17(16)28-19(18)20(23)22-12-13-4-6-14(7-5-13)21(24)25/h4-9,11H,3,10,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWZNBMDBPUIHROM-UHFFFAOYSA-N
XLogP4.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid (CID 67798121) is 4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid is CCCOc1c(C(=O)NCc2ccc(C(=O)O)cc2)sc2ccc(OC)cc12.
What is the InChIKey of 4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is WZNBMDBPUIHROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-3-10-27-18-16-11-15(26-2)8-9-17(16)28-19(18)20(23)22-12-13-4-6-14(7-5-13)21(24)25/h4-9,11H,3,10,12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid?
4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 399.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methoxy-3-propoxy-1-benzothiophene-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 67798121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).