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

C16H19NO3S — CID 103257947

IUPAC3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNCC1CCCCS1
InChIInChI=1S/C16H19NO3S/c18-16(19)15-13(12-6-1-2-7-14(12)20-15)10-17-9-11-5-3-4-8-21-11/h1-2,6-7,11,17H,3-5,8-10H2,(H,18,19)
InChIKeyIVKKETITVKUQHU-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.51
Rot. Bonds5

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

3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103257947) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103257947
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNCC1CCCCS1
InChIInChI=1S/C16H19NO3S/c18-16(19)15-13(12-6-1-2-7-14(12)20-15)10-17-9-11-5-3-4-8-21-11/h1-2,6-7,11,17H,3-5,8-10H2,(H,18,19)
InChIKeyIVKKETITVKUQHU-UHFFFAOYSA-N
XLogP3.51
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 82760463
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103239302
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103264746
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966

Frequently Asked Questions

What is the IUPAC name of 3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103257947) is 3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CNCC1CCCCS1.
What is the InChIKey of 3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is IVKKETITVKUQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-16(19)15-13(12-6-1-2-7-14(12)20-15)10-17-9-11-5-3-4-8-21-11/h1-2,6-7,11,17H,3-5,8-10H2,(H,18,19).
What are the key properties of 3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103257947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).