methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H17Cl2N3O4S — CID 42970449

IUPACmethyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)sc2c1CCC(C)C2
InChIInChI=1S/C17H17Cl2N3O4S/c1-8-3-4-9-11(5-8)27-15(13(9)17(25)26-2)21-12(23)7-22-16(24)14(19)10(18)6-20-22/h6,8H,3-5,7H2,1-2H3,(H,21,23)
InChIKeyXFBOLXDDJJIMLE-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 42970449) has the molecular formula C17H17Cl2N3O4S and a molecular weight of 430.31 g/mol. Its IUPAC name is methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID42970449
Molecular FormulaC17H17Cl2N3O4S
Molecular Weight430.31 g/mol
Exact Mass429.03
IUPAC Namemethyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)sc2c1CCC(C)C2
InChIInChI=1S/C17H17Cl2N3O4S/c1-8-3-4-9-11(5-8)27-15(13(9)17(25)26-2)21-12(23)7-22-16(24)14(19)10(18)6-20-22/h6,8H,3-5,7H2,1-2H3,(H,21,23)
InChIKeyXFBOLXDDJJIMLE-UHFFFAOYSA-N
XLogP3.16
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 52530398
methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7917649
methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632
methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9372707
methyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6468899
methyl (6S)-6-methyl-2-[[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30638719
methyl (6S)-6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9369360
methyl 2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123013
methyl (6R)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95255208
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
methyl (6R)-6-methyl-2-[[2-(2-methyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7748080
methyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111124

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 42970449) is methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XFBOLXDDJJIMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O4S/c1-8-3-4-9-11(5-8)27-15(13(9)17(25)26-2)21-12(23)7-22-16(24)14(19)10(18)6-20-22/h6,8H,3-5,7H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 430.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 42970449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).