(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone

C16H18N4OS — CID 122691575

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone
SMILESC#CC1CCCN(C(=O)c2sc3nnc(C)c(C)c3c2N)C1
InChIInChI=1S/C16H18N4OS/c1-4-11-6-5-7-20(8-11)16(21)14-13(17)12-9(2)10(3)18-19-15(12)22-14/h1,11H,5-8,17H2,2-3H3
InChIKeyRQVQUXLRWSMBSY-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.38
Rot. Bonds1

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone (PubChem CID 122691575) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone
PubChem CID122691575
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone
SMILESC#CC1CCCN(C(=O)c2sc3nnc(C)c(C)c3c2N)C1
InChIInChI=1S/C16H18N4OS/c1-4-11-6-5-7-20(8-11)16(21)14-13(17)12-9(2)10(3)18-19-15(12)22-14/h1,11H,5-8,17H2,2-3H3
InChIKeyRQVQUXLRWSMBSY-UHFFFAOYSA-N
XLogP2.38
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-fluorophenyl)methylamino]azetidin-1-yl]methanone
CID 71735834
(3-amino-4,6-dimethylthieno[3,2-c]pyridin-2-yl)-(3-methylpiperidin-1-yl)methanone
CID 81036363
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(2-fluoro-4-methylphenyl)sulfanylazetidin-1-yl]methanone
CID 122691509
[5-(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-phenylmethanone
CID 123705063
5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 122691556
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-(benzenesulfonyl)azetidin-1-yl]methanone;(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-phenylsulfanylazetidin-1-yl)methanone
CID 158393556
5-amino-N',N',3,4-tetramethylthieno[2,3-c]pyridazine-6-carbohydrazide
CID 83025023
(5-aminothieno[2,3-c]pyridazin-6-yl)-(3-methylpiperidin-1-yl)methanone
CID 80518435
(3-chloropiperidin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 65198933
(3-amino-4-methylthieno[2,3-b]pyridin-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 102970996
5-amino-3,4-dimethyl-N-[1-(5-methylpyrimidin-2-yl)azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
CID 122691516
(3-amino-4-methylthieno[2,3-b]pyridin-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114683837

Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone (CID 122691575) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone is C#CC1CCCN(C(=O)c2sc3nnc(C)c(C)c3c2N)C1.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone?
The InChIKey is RQVQUXLRWSMBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-4-11-6-5-7-20(8-11)16(21)14-13(17)12-9(2)10(3)18-19-15(12)22-14/h1,11H,5-8,17H2,2-3H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone has a molecular weight of 314.41 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-(3-ethynylpiperidin-1-yl)methanone is sourced from PubChem (CID 122691575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).