2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid

C12H10ClNO3S — CID 79134512

IUPAC2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid
SMILESNc1ccc(Cl)c(SCc2occc2C(=O)O)c1
InChIInChI=1S/C12H10ClNO3S/c13-9-2-1-7(14)5-11(9)18-6-10-8(12(15)16)3-4-17-10/h1-5H,6,14H2,(H,15,16)
InChIKeyYGTXONNVKTVOOM-UHFFFAOYSA-N
MW283.74 g/mol
LogP3.51
Rot. Bonds4

About 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid

2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 79134512) has the molecular formula C12H10ClNO3S and a molecular weight of 283.74 g/mol. Its IUPAC name is 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid
PubChem CID79134512
Molecular FormulaC12H10ClNO3S
Molecular Weight283.74 g/mol
Exact Mass283.01
IUPAC Name2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid
SMILESNc1ccc(Cl)c(SCc2occc2C(=O)O)c1
InChIInChI=1S/C12H10ClNO3S/c13-9-2-1-7(14)5-11(9)18-6-10-8(12(15)16)3-4-17-10/h1-5H,6,14H2,(H,15,16)
InChIKeyYGTXONNVKTVOOM-UHFFFAOYSA-N
XLogP3.51
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid 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

2-[(2,5-dichlorophenyl)sulfanylmethyl]furan-3-carbohydrazide
CID 55214856
3-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 79142522
2-[4-[(5-amino-2-chlorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345252
methyl 2-[(4-amino-2-methylphenyl)sulfanylmethyl]furan-3-carboxylate
CID 43302927
ethyl 2-[(4-amino-2-bromophenyl)sulfanylmethyl]furan-3-carboxylate
CID 82841021
2-[(5-amino-2-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 79142609
2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 43419560
2-[[[3-(3,4-dichlorophenyl)-3-hydroxypropanoyl]amino]methyl]furan-3-carboxylic acid
CID 166376659
2-(1,3-oxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 106920681
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
CID 43244832
4-chloro-3-[(4-methylphenyl)methylsulfanyl]aniline
CID 79134358
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43416927

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid (CID 79134512) is 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid is Nc1ccc(Cl)c(SCc2occc2C(=O)O)c1.
What is the InChIKey of 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is YGTXONNVKTVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3S/c13-9-2-1-7(14)5-11(9)18-6-10-8(12(15)16)3-4-17-10/h1-5H,6,14H2,(H,15,16).
What are the key properties of 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 283.74 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 79134512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).