3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid

C17H14O3S — CID 43620919

IUPAC3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
SMILESCc1cc(CSc2ccc3ccccc3c2)oc1C(=O)O
InChIInChI=1S/C17H14O3S/c1-11-8-14(20-16(11)17(18)19)10-21-15-7-6-12-4-2-3-5-13(12)9-15/h2-9H,10H2,1H3,(H,18,19)
InChIKeyLWOAPFMUKHIKSB-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.73
Rot. Bonds4

About 3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid

3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid (PubChem CID 43620919) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
PubChem CID43620919
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
SMILESCc1cc(CSc2ccc3ccccc3c2)oc1C(=O)O
InChIInChI=1S/C17H14O3S/c1-11-8-14(20-16(11)17(18)19)10-21-15-7-6-12-4-2-3-5-13(12)9-15/h2-9H,10H2,1H3,(H,18,19)
InChIKeyLWOAPFMUKHIKSB-UHFFFAOYSA-N
XLogP4.73
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 113430030
5-[(4-acetamidophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 43620880
3-methyl-5-(naphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 678938
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
5-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61319261
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416939
3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
CID 55112831
3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231536
5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61285924
3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 107785503
5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 66229668

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid (CID 43620919) is 3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid is Cc1cc(CSc2ccc3ccccc3c2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid?
The InChIKey is LWOAPFMUKHIKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c1-11-8-14(20-16(11)17(18)19)10-21-15-7-6-12-4-2-3-5-13(12)9-15/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid?
3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 43620919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).