methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate

C15H14ClNO3S — CID 107198403

IUPACmethyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Sc1cccc(OC)c1
InChIInChI=1S/C15H14ClNO3S/c1-19-10-4-3-5-11(8-10)21-14-12(15(18)20-2)6-9(17)7-13(14)16/h3-8H,17H2,1-2H3
InChIKeyGUASOQDGXMBGQB-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.87
Rot. Bonds4

About methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate

methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate (PubChem CID 107198403) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate
PubChem CID107198403
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Namemethyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Sc1cccc(OC)c1
InChIInChI=1S/C15H14ClNO3S/c1-19-10-4-3-5-11(8-10)21-14-12(15(18)20-2)6-9(17)7-13(14)16/h3-8H,17H2,1-2H3
InChIKeyGUASOQDGXMBGQB-UHFFFAOYSA-N
XLogP3.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzamide
CID 107198405
methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198752
methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997
5-amino-2,3-dichloro-N-(3-methoxyphenyl)benzamide
CID 107183164
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
methyl 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
CID 107192500
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
CID 107198413
5-amino-3-chloro-2-(2-methoxyphenyl)sulfanylbenzamide
CID 107198624
3-chloro-4-(3-methoxyphenyl)sulfanylbenzoic acid
CID 63513327

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate (CID 107198403) is methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate is COC(=O)c1cc(N)cc(Cl)c1Sc1cccc(OC)c1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate?
The InChIKey is GUASOQDGXMBGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-19-10-4-3-5-11(8-10)21-14-12(15(18)20-2)6-9(17)7-13(14)16/h3-8H,17H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate?
methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate has a molecular weight of 323.80 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate is sourced from PubChem (CID 107198403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).