methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate

C11H10ClNO2S — CID 169487689

IUPACmethyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate
SMILESCOC(=O)c1cc(C#CCS)c(Cl)cc1N
InChIInChI=1S/C11H10ClNO2S/c1-15-11(14)8-5-7(3-2-4-16)9(12)6-10(8)13/h5-6,16H,4,13H2,1H3
InChIKeyBSAYLPNVXVNFQR-UHFFFAOYSA-N
MW255.73 g/mol
LogP1.99
Rot. Bonds1

About methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate

methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate (PubChem CID 169487689) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate
PubChem CID169487689
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Namemethyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate
SMILESCOC(=O)c1cc(C#CCS)c(Cl)cc1N
InChIInChI=1S/C11H10ClNO2S/c1-15-11(14)8-5-7(3-2-4-16)9(12)6-10(8)13/h5-6,16H,4,13H2,1H3
InChIKeyBSAYLPNVXVNFQR-UHFFFAOYSA-N
XLogP1.99
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate
CID 90219733
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-amino-5-ethynyl-4-methylbenzoate
CID 58532876
methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
CID 170829177
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
CID 171865217
methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate
CID 169482798
methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
CID 171882423
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate
CID 154097615
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate?
The IUPAC name of methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate (CID 169487689) is methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate?
The canonical SMILES for methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate is COC(=O)c1cc(C#CCS)c(Cl)cc1N.
What is the InChIKey of methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate?
The InChIKey is BSAYLPNVXVNFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-15-11(14)8-5-7(3-2-4-16)9(12)6-10(8)13/h5-6,16H,4,13H2,1H3.
What are the key properties of methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate?
methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate has a molecular weight of 255.73 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate is sourced from PubChem (CID 169487689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).