N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide

C16H17Cl2N3O3S — CID 8520548

IUPACN-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)s1
InChIInChI=1S/C16H17Cl2N3O3S/c1-16(2,3)15(24)19-6-9-4-5-12(25-9)11(22)8-21-14(23)13(18)10(17)7-20-21/h4-5,7H,6,8H2,1-3H3,(H,19,24)
InChIKeyLWPMSQLPQMLNIJ-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.16
Rot. Bonds5

About N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide

N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 8520548) has the molecular formula C16H17Cl2N3O3S and a molecular weight of 402.30 g/mol. Its IUPAC name is N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
PubChem CID8520548
Molecular FormulaC16H17Cl2N3O3S
Molecular Weight402.30 g/mol
Exact Mass401.04
IUPAC NameN-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)s1
InChIInChI=1S/C16H17Cl2N3O3S/c1-16(2,3)15(24)19-6-9-4-5-12(25-9)11(22)8-21-14(23)13(18)10(17)7-20-21/h4-5,7H,6,8H2,1-3H3,(H,19,24)
InChIKeyLWPMSQLPQMLNIJ-UHFFFAOYSA-N
XLogP3.16
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide (CID 8520548) is N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)s1.
What is the InChIKey of N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is LWPMSQLPQMLNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3S/c1-16(2,3)15(24)19-6-9-4-5-12(25-9)11(22)8-21-14(23)13(18)10(17)7-20-21/h4-5,7H,6,8H2,1-3H3,(H,19,24).
What are the key properties of N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide?
N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 402.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 8520548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).