(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol

C17H18N4O3S — CID 126496328

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol
SMILESCc1nnc2sc(C(O)NCc3ccc4c(c3)OCO4)c(N)c2c1C
InChIInChI=1S/C17H18N4O3S/c1-8-9(2)20-21-17-13(8)14(18)15(25-17)16(22)19-6-10-3-4-11-12(5-10)24-7-23-11/h3-5,16,19,22H,6-7,18H2,1-2H3
InChIKeyRPEVTQKBKHOGHI-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.40
Rot. Bonds4

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol (PubChem CID 126496328) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol
PubChem CID126496328
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol
SMILESCc1nnc2sc(C(O)NCc3ccc4c(c3)OCO4)c(N)c2c1C
InChIInChI=1S/C17H18N4O3S/c1-8-9(2)20-21-17-13(8)14(18)15(25-17)16(22)19-6-10-3-4-11-12(5-10)24-7-23-11/h3-5,16,19,22H,6-7,18H2,1-2H3
InChIKeyRPEVTQKBKHOGHI-UHFFFAOYSA-N
XLogP2.40
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
CID 77028888
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 133365786
5-amino-N-(2H-benzimidazol-5-ylmethyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691459
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43202763
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 79016741
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpropan-2-amine
CID 64631127
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737

Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol (CID 126496328) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol is Cc1nnc2sc(C(O)NCc3ccc4c(c3)OCO4)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol?
The InChIKey is RPEVTQKBKHOGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-8-9(2)20-21-17-13(8)14(18)15(25-17)16(22)19-6-10-3-4-11-12(5-10)24-7-23-11/h3-5,16,19,22H,6-7,18H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol has a molecular weight of 358.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(1,3-benzodioxol-5-ylmethylamino)methanol is sourced from PubChem (CID 126496328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).