4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid

C17H17NO5S — CID 839551

IUPAC4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)CSc2ccccc2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H17NO5S/c1-22-14-8-12(17(20)21)13(9-15(14)23-2)18-16(19)10-24-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIUFAVHVWXKVLKB-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.13
Rot. Bonds7

About 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid

4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid (PubChem CID 839551) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid
PubChem CID839551
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)CSc2ccccc2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H17NO5S/c1-22-14-8-12(17(20)21)13(9-15(14)23-2)18-16(19)10-24-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIUFAVHVWXKVLKB-UHFFFAOYSA-N
XLogP3.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Avenanthramide B
CID 10087955
2-({[(1,3-Dioxaindan-5-yl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2554777
Avenanthramide 2
CID 101228785
4,5-Dimethoxy-2-[(E)-(3-phenyl-acryloyl)amino]-benzoic acid
CID 804546
2-{[(Benzylsulfanyl)acetyl]amino}-4,5-dimethoxybenzoic acid
CID 1311451
6-(Cyclopentanecarbonylamino)-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 8902909
Methyl 4,5-dimethoxy-2-[(4-methoxybenzoyl)amino]benzoate
CID 584792
Methyl 4,5-dimethoxy-2-{[(phenylsulfanyl)acetyl]amino}benzoate
CID 995672
SMC Proliferation Inhibitor-2w
CID 9931877
Ethyl 2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethoxybenzoate
CID 44367760
Methyl 2-{[(2-fluorophenyl)carbamoyl]amino}-4,5-dimethoxybenzoate
CID 888737
Methyl 2-benzamido-4,5-dimethoxybenzoate
CID 717865

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid (CID 839551) is 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid is COc1cc(NC(=O)CSc2ccccc2)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid?
The InChIKey is IUFAVHVWXKVLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-22-14-8-12(17(20)21)13(9-15(14)23-2)18-16(19)10-24-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid?
4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid has a molecular weight of 347.39 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(2-phenylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 839551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).