2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid

C14H12O5S — CID 43244839

IUPAC2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid
SMILESCOC(=O)c1occc1CSc1ccccc1C(=O)O
InChIInChI=1S/C14H12O5S/c1-18-14(17)12-9(6-7-19-12)8-20-11-5-3-2-4-10(11)13(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyJUEQMQDKZDOPIR-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.06
Rot. Bonds5

About 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid

2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid (PubChem CID 43244839) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid
PubChem CID43244839
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid
SMILESCOC(=O)c1occc1CSc1ccccc1C(=O)O
InChIInChI=1S/C14H12O5S/c1-18-14(17)12-9(6-7-19-12)8-20-11-5-3-2-4-10(11)13(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyJUEQMQDKZDOPIR-UHFFFAOYSA-N
XLogP3.06
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic 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

methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305783
2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid
CID 43241570
methyl 3-[(4-amino-2-chlorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43305184
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 79143948
3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43131920
(2S)-2-amino-3-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]propanoic acid
CID 93040370
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
CID 43244832
methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
CID 60935939
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]furan-2-carboxylate
CID 103922966
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
methyl 3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 47129437

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid (CID 43244839) is 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid is COC(=O)c1occc1CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid?
The InChIKey is JUEQMQDKZDOPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c1-18-14(17)12-9(6-7-19-12)8-20-11-5-3-2-4-10(11)13(15)16/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid?
2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid has a molecular weight of 292.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 43244839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).