methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate

C17H17NO5S — CID 118368546

IUPACmethyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(N)c(Sc2ccccc2C(=O)OC)cc1OC
InChIInChI=1S/C17H17NO5S/c1-21-13-9-15(12(18)8-11(13)17(20)23-3)24-14-7-5-4-6-10(14)16(19)22-2/h4-9H,18H2,1-3H3
InChIKeyRTYAKRABSLCCQT-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.00
Rot. Bonds5

About methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate

methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate (PubChem CID 118368546) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
PubChem CID118368546
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Namemethyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(N)c(Sc2ccccc2C(=O)OC)cc1OC
InChIInChI=1S/C17H17NO5S/c1-21-13-9-15(12(18)8-11(13)17(20)23-3)24-14-7-5-4-6-10(14)16(19)22-2/h4-9H,18H2,1-3H3
InChIKeyRTYAKRABSLCCQT-UHFFFAOYSA-N
XLogP3.00
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
methyl 3,4,5-trimethoxy-2-(2-methoxyphenyl)sulfanylbenzoate
CID 146311232
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate
CID 159129847
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid
CID 126719591
methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate
CID 118368536

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate?
The IUPAC name of methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate (CID 118368546) is methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate is COC(=O)c1cc(N)c(Sc2ccccc2C(=O)OC)cc1OC.
What is the InChIKey of methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate?
The InChIKey is RTYAKRABSLCCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-21-13-9-15(12(18)8-11(13)17(20)23-3)24-14-7-5-4-6-10(14)16(19)22-2/h4-9H,18H2,1-3H3.
What are the key properties of methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate?
methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate has a molecular weight of 347.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate is sourced from PubChem (CID 118368546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).