2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one

C18H21N3O2S — CID 124504824

IUPAC2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
SMILESC[C@H]1CCc2sc(C(=O)N3CCc4nn(C)c(=O)cc4C3)cc2C1
InChIInChI=1S/C18H21N3O2S/c1-11-3-4-15-12(7-11)8-16(24-15)18(23)21-6-5-14-13(10-21)9-17(22)20(2)19-14/h8-9,11H,3-7,10H2,1-2H3/t11-/m0/s1
InChIKeyLBBCBAMHVWPDHP-NSHDSACASA-N
MW343.45 g/mol
LogP2.17
Rot. Bonds1

About 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one

2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one (PubChem CID 124504824) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
PubChem CID124504824
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
SMILESC[C@H]1CCc2sc(C(=O)N3CCc4nn(C)c(=O)cc4C3)cc2C1
InChIInChI=1S/C18H21N3O2S/c1-11-3-4-15-12(7-11)8-16(24-15)18(23)21-6-5-14-13(10-21)9-17(22)20(2)19-14/h8-9,11H,3-7,10H2,1-2H3/t11-/m0/s1
InChIKeyLBBCBAMHVWPDHP-NSHDSACASA-N
XLogP2.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one with MolForge

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 51078925
(3-hydroxypiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43391538
(3-aminopiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119377929
6-(3-methoxybenzoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 136529400
methyl (2S)-4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiomorpholine-2-carboxylate
CID 9272445
3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146830

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
The IUPAC name of 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one (CID 124504824) is 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one is C[C@H]1CCc2sc(C(=O)N3CCc4nn(C)c(=O)cc4C3)cc2C1.
What is the InChIKey of 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
The InChIKey is LBBCBAMHVWPDHP-NSHDSACASA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11-3-4-15-12(7-11)8-16(24-15)18(23)21-6-5-14-13(10-21)9-17(22)20(2)19-14/h8-9,11H,3-7,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one?
2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one has a molecular weight of 343.45 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one is sourced from PubChem (CID 124504824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).