benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol

C20H17N3O4S — CID 19098808

IUPACbenzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol
SMILESO=C(O)c1ccccc1.O=S(Cc1cccc(O)c1)c1nc2ccncc2[nH]1
InChIInChI=1S/C13H11N3O2S.C7H6O2/c17-10-3-1-2-9(6-10)8-19(18)13-15-11-4-5-14-7-12(11)16-13;8-7(9)6-4-2-1-3-5-6/h1-7,17H,8H2,(H,15,16);1-5H,(H,8,9)
InChIKeyNRFHUFYKUIFSKH-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.36
Rot. Bonds4

About benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol

benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol (PubChem CID 19098808) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol.

Molecular Properties

Compound Namebenzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol
PubChem CID19098808
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Namebenzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol
SMILESO=C(O)c1ccccc1.O=S(Cc1cccc(O)c1)c1nc2ccncc2[nH]1
InChIInChI=1S/C13H11N3O2S.C7H6O2/c17-10-3-1-2-9(6-10)8-19(18)13-15-11-4-5-14-7-12(11)16-13;8-7(9)6-4-2-1-3-5-6/h1-7,17H,8H2,(H,15,16);1-5H,(H,8,9)
InChIKeyNRFHUFYKUIFSKH-UHFFFAOYSA-N
XLogP3.36
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol?
The IUPAC name of benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol (CID 19098808) is benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol.
What is the SMILES notation for benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol?
The canonical SMILES for benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol is O=C(O)c1ccccc1.O=S(Cc1cccc(O)c1)c1nc2ccncc2[nH]1.
What is the InChIKey of benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol?
The InChIKey is NRFHUFYKUIFSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S.C7H6O2/c17-10-3-1-2-9(6-10)8-19(18)13-15-11-4-5-14-7-12(11)16-13;8-7(9)6-4-2-1-3-5-6/h1-7,17H,8H2,(H,15,16);1-5H,(H,8,9).
What are the key properties of benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol?
benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol has a molecular weight of 395.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-(3H-imidazo[4,5-c]pyridin-2-ylsulfinylmethyl)phenol is sourced from PubChem (CID 19098808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).