2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid

C18H19NO5S — CID 1311451

IUPAC2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CSCc2ccccc2)c(C(=O)O)cc1OC
InChIInChI=1S/C18H19NO5S/c1-23-15-8-13(18(21)22)14(9-16(15)24-2)19-17(20)11-25-10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKZBXLVGEMOJPJB-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.27
Rot. Bonds8

About 2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid

2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid (PubChem CID 1311451) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid
PubChem CID1311451
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CSCc2ccccc2)c(C(=O)O)cc1OC
InChIInChI=1S/C18H19NO5S/c1-23-15-8-13(18(21)22)14(9-16(15)24-2)19-17(20)11-25-10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKZBXLVGEMOJPJB-UHFFFAOYSA-N
XLogP3.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Methyl 4,5-dimethoxy-2-[(4-methoxybenzoyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid (CID 1311451) is 2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)CSCc2ccccc2)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid?
The InChIKey is KZBXLVGEMOJPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-23-15-8-13(18(21)22)14(9-16(15)24-2)19-17(20)11-25-10-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid?
2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid has a molecular weight of 361.42 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 1311451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).