methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate

C14H14ClNO3S — CID 79084689

IUPACmethyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2c(N)cccc2Cl)o1
InChIInChI=1S/C14H14ClNO3S/c1-8(11-6-7-12(19-11)14(17)18-2)20-13-9(15)4-3-5-10(13)16/h3-8H,16H2,1-2H3
InChIKeyORIZNXKTONTSBV-UHFFFAOYSA-N
MW311.79 g/mol
LogP4.16
Rot. Bonds4

About methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate

methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate (PubChem CID 79084689) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate
PubChem CID79084689
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Namemethyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2c(N)cccc2Cl)o1
InChIInChI=1S/C14H14ClNO3S/c1-8(11-6-7-12(19-11)14(17)18-2)20-13-9(15)4-3-5-10(13)16/h3-8H,16H2,1-2H3
InChIKeyORIZNXKTONTSBV-UHFFFAOYSA-N
XLogP4.16
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate 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 5-[1-(2-hydroxyphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083735
methyl 5-[1-(4-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylate
CID 79083637
methyl 5-[1-(4-amino-2-bromophenyl)sulfanylethyl]furan-2-carboxylate
CID 82841346
methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate
CID 112726669
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901
methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate
CID 107103555
methyl 5-[(1R)-1-(1-oxidopyridin-1-ium-2-yl)sulfanylethyl]furan-2-carboxylate
CID 94087157
methyl 5-(1-butylsulfanylethyl)furan-2-carboxylate
CID 112726651
methyl 5-[(2-chloro-6-fluorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945940
[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
CID 919267
methyl 5-[(1R)-1-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxylate
CID 94087159

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate (CID 79084689) is methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Sc2c(N)cccc2Cl)o1.
What is the InChIKey of methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate?
The InChIKey is ORIZNXKTONTSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-8(11-6-7-12(19-11)14(17)18-2)20-13-9(15)4-3-5-10(13)16/h3-8H,16H2,1-2H3.
What are the key properties of methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate?
methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate has a molecular weight of 311.79 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate is sourced from PubChem (CID 79084689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).