N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide

C19H18N4O4S2 — CID 42139450

IUPACN-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3cccs3)nn2)c(OC)c1
InChIInChI=1S/C19H18N4O4S2/c1-26-12-5-6-13(14(10-12)27-2)20-17(24)11-29-18-8-7-16(22-23-18)21-19(25)15-4-3-9-28-15/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyJXPPSKLVUIUVJF-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.54
Rot. Bonds8

About N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide

N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide (PubChem CID 42139450) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide
PubChem CID42139450
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC NameN-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)CSc2ccc(NC(=O)c3cccs3)nn2)c(OC)c1
InChIInChI=1S/C19H18N4O4S2/c1-26-12-5-6-13(14(10-12)27-2)20-17(24)11-29-18-8-7-16(22-23-18)21-19(25)15-4-3-9-28-15/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyJXPPSKLVUIUVJF-UHFFFAOYSA-N
XLogP3.54
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide (CID 42139450) is N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide is COc1ccc(NC(=O)CSc2ccc(NC(=O)c3cccs3)nn2)c(OC)c1.
What is the InChIKey of N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide?
The InChIKey is JXPPSKLVUIUVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-26-12-5-6-13(14(10-12)27-2)20-17(24)11-29-18-8-7-16(22-23-18)21-19(25)15-4-3-9-28-15/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide?
N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 42139450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).