2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane

C19H21NO6S — CID 69402000

IUPAC2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane
SMILESCC(=O)Oc1ccc(NC(=O)CSc2ccccc2)cc1C(=O)O.COC
InChIInChI=1S/C17H15NO5S.C2H6O/c1-11(19)23-15-8-7-12(9-14(15)17(21)22)18-16(20)10-24-13-5-3-2-4-6-13;1-3-2/h2-9H,10H2,1H3,(H,18,20)(H,21,22);1-2H3
InChIKeyOOLPBORATLVPRN-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.30
Rot. Bonds6

About 2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane

2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane (PubChem CID 69402000) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane.

Molecular Properties

Compound Name2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane
PubChem CID69402000
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane
SMILESCC(=O)Oc1ccc(NC(=O)CSc2ccccc2)cc1C(=O)O.COC
InChIInChI=1S/C17H15NO5S.C2H6O/c1-11(19)23-15-8-7-12(9-14(15)17(21)22)18-16(20)10-24-13-5-3-2-4-6-13;1-3-2/h2-9H,10H2,1H3,(H,18,20)(H,21,22);1-2H3
InChIKeyOOLPBORATLVPRN-UHFFFAOYSA-N
XLogP3.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-4-methoxyphenyl)-2-phenylsulfanylacetamide
CID 7974901
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
N-(3,4-dimethoxyphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 2500878
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
2-hydroxy-5-[[2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22782785
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
CID 1066326
2-(4-bromophenyl)sulfanyl-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 9102401
N-(4-fluorophenyl)-2-phenylsulfanylacetamide
CID 532041
N-(4-iodophenyl)-2-phenylsulfanylacetamide
CID 2889258
N-(6-methoxy-3-pyridinyl)-2-phenylsulfanylacetamide
CID 2486887

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane?
The IUPAC name of 2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane (CID 69402000) is 2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane.
What is the SMILES notation for 2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane?
The canonical SMILES for 2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane is CC(=O)Oc1ccc(NC(=O)CSc2ccccc2)cc1C(=O)O.COC.
What is the InChIKey of 2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane?
The InChIKey is OOLPBORATLVPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S.C2H6O/c1-11(19)23-15-8-7-12(9-14(15)17(21)22)18-16(20)10-24-13-5-3-2-4-6-13;1-3-2/h2-9H,10H2,1H3,(H,18,20)(H,21,22);1-2H3.
What are the key properties of 2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane?
2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane has a molecular weight of 391.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane is sourced from PubChem (CID 69402000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).