azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate

C17H23N3O4S — CID 162311010

IUPACazane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate
SMILESN.O.O.O=c1[nH]ccc2c1c(-c1ccc(S)cc1)cn2C1CCOC1
InChIInChI=1S/C17H16N2O2S.H3N.2H2O/c20-17-16-14(11-1-3-13(22)4-2-11)9-19(12-6-8-21-10-12)15(16)5-7-18-17;;;/h1-5,7,9,12,22H,6,8,10H2,(H,18,20);1H3;2*1H2
InChIKeyBKSVFKGDUJEUKY-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.76
Rot. Bonds2

About azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate

azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate (PubChem CID 162311010) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate.

Molecular Properties

Compound Nameazane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate
PubChem CID162311010
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nameazane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate
SMILESN.O.O.O=c1[nH]ccc2c1c(-c1ccc(S)cc1)cn2C1CCOC1
InChIInChI=1S/C17H16N2O2S.H3N.2H2O/c20-17-16-14(11-1-3-13(22)4-2-11)9-19(12-6-8-21-10-12)15(16)5-7-18-17;;;/h1-5,7,9,12,22H,6,8,10H2,(H,18,20);1H3;2*1H2
InChIKeyBKSVFKGDUJEUKY-UHFFFAOYSA-N
XLogP1.76
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate?
The IUPAC name of azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate (CID 162311010) is azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate.
What is the SMILES notation for azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate?
The canonical SMILES for azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate is N.O.O.O=c1[nH]ccc2c1c(-c1ccc(S)cc1)cn2C1CCOC1.
What is the InChIKey of azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate?
The InChIKey is BKSVFKGDUJEUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S.H3N.2H2O/c20-17-16-14(11-1-3-13(22)4-2-11)9-19(12-6-8-21-10-12)15(16)5-7-18-17;;;/h1-5,7,9,12,22H,6,8,10H2,(H,18,20);1H3;2*1H2.
What are the key properties of azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate?
azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate has a molecular weight of 365.46 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-(oxolan-3-yl)-3-(4-sulfanylphenyl)-5H-pyrrolo[3,2-c]pyridin-4-one;dihydrate is sourced from PubChem (CID 162311010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).