methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate

C16H17NO3S — CID 144771560

IUPACmethyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate
SMILESCOC(=O)c1ccc(OC)c(SNc2ccc(C)cc2)c1
InChIInChI=1S/C16H17NO3S/c1-11-4-7-13(8-5-11)17-21-15-10-12(16(18)20-3)6-9-14(15)19-2/h4-10,17H,1-3H3
InChIKeyHQIQHWUMNHKECD-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.91
Rot. Bonds5

About methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate

methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate (PubChem CID 144771560) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate
PubChem CID144771560
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate
SMILESCOC(=O)c1ccc(OC)c(SNc2ccc(C)cc2)c1
InChIInChI=1S/C16H17NO3S/c1-11-4-7-13(8-5-11)17-21-15-10-12(16(18)20-3)6-9-14(15)19-2/h4-10,17H,1-3H3
InChIKeyHQIQHWUMNHKECD-UHFFFAOYSA-N
XLogP3.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-methyl-3-(4-methylanilino)sulfanylaniline
CID 156859678
methyl 2-(4-methylanilino)sulfanylbenzoate
CID 10038955
methyl 4-[(2-methoxy-5-methylbenzoyl)amino]benzoate
CID 9043924
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
methyl 4-[(2-methoxy-5-methylphenyl)carbamoylamino]benzoate
CID 108992050
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
3,4-dimethoxy-N-(4-methylphenyl)sulfanylaniline
CID 143111973
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639
methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate
CID 61307558

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate?
The IUPAC name of methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate (CID 144771560) is methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate.
What is the SMILES notation for methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate?
The canonical SMILES for methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate is COC(=O)c1ccc(OC)c(SNc2ccc(C)cc2)c1.
What is the InChIKey of methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate?
The InChIKey is HQIQHWUMNHKECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11-4-7-13(8-5-11)17-21-15-10-12(16(18)20-3)6-9-14(15)19-2/h4-10,17H,1-3H3.
What are the key properties of methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate?
methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate has a molecular weight of 303.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate is sourced from PubChem (CID 144771560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).