2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid

C15H17NO3S — CID 103267357

IUPAC2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNC2CCSCC2)oc2ccccc12
InChIInChI=1S/C15H17NO3S/c17-15(18)14-11-3-1-2-4-12(11)19-13(14)9-16-10-5-7-20-8-6-10/h1-4,10,16H,5-9H2,(H,17,18)
InChIKeyXYQITWSKEHEUSJ-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.12
Rot. Bonds4

About 2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid

2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103267357) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103267357
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
SMILESO=C(O)c1c(CNC2CCSCC2)oc2ccccc12
InChIInChI=1S/C15H17NO3S/c17-15(18)14-11-3-1-2-4-12(11)19-13(14)9-16-10-5-7-20-8-6-10/h1-4,10,16H,5-9H2,(H,17,18)
InChIKeyXYQITWSKEHEUSJ-UHFFFAOYSA-N
XLogP3.12
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(thian-3-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103268047
2-[[(4-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103234011
2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103237803
2-[[(3-methylcyclopentyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103266888
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244121
2-[[(2-methyloxolan-3-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103261797
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
2-[(morpholin-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103261059
2-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237396
2-[(4-hydroxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273423
2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244865

Frequently Asked Questions

What is the IUPAC name of 2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid (CID 103267357) is 2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid is O=C(O)c1c(CNC2CCSCC2)oc2ccccc12.
What is the InChIKey of 2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is XYQITWSKEHEUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c17-15(18)14-11-3-1-2-4-12(11)19-13(14)9-16-10-5-7-20-8-6-10/h1-4,10,16H,5-9H2,(H,17,18).
What are the key properties of 2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid?
2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(thian-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103267357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).