3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

C15H12N2O3S — CID 61318837

IUPAC3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESNc1cnccc1SCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H12N2O3S/c16-11-7-17-6-5-13(11)21-8-10-9-3-1-2-4-12(9)20-14(10)15(18)19/h1-7H,8,16H2,(H,18,19)
InChIKeySOCQKSPZSGFDCX-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.40
Rot. Bonds4

About 3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid

3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 61318837) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
PubChem CID61318837
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESNc1cnccc1SCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H12N2O3S/c16-11-7-17-6-5-13(11)21-8-10-9-3-1-2-4-12(9)20-14(10)15(18)19/h1-7H,8,16H2,(H,18,19)
InChIKeySOCQKSPZSGFDCX-UHFFFAOYSA-N
XLogP3.40
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61382547
3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 79124480
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61384802
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 107746310
3-phenylfuro[3,2-c]pyridine-2-carboxylic acid
CID 69268109
3-ethylfuro[3,2-c]pyridine-2-carboxylic acid
CID 84663055
phenyl-[3-(phenylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 1476424
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 115460918
3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 107782845
2-amino-3-[(3-amino-4-pyridinyl)sulfanyl]propanoic acid
CID 65443798
4-[(3-amino-4-pyridinyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 61319868

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid (CID 61318837) is 3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is Nc1cnccc1SCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is SOCQKSPZSGFDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c16-11-7-17-6-5-13(11)21-8-10-9-3-1-2-4-12(9)20-14(10)15(18)19/h1-7H,8,16H2,(H,18,19).
What are the key properties of 3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 61318837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).