methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate

C19H17N5O2S2 — CID 155592486

IUPACmethyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)s1
InChIInChI=1S/C19H17N5O2S2/c1-11-10-15(24(2)16-9-8-14(27-16)18(25)26-3)22-23-17(11)21-19-20-12-6-4-5-7-13(12)28-19/h4-10H,1-3H3,(H,20,21,23)
InChIKeyHGWUTZOGJSHIAZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.75
Rot. Bonds5

About methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate

methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate (PubChem CID 155592486) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
PubChem CID155592486
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Namemethyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)s1
InChIInChI=1S/C19H17N5O2S2/c1-11-10-15(24(2)16-9-8-14(27-16)18(25)26-3)22-23-17(11)21-19-20-12-6-4-5-7-13(12)28-19/h4-10H,1-3H3,(H,20,21,23)
InChIKeyHGWUTZOGJSHIAZ-UHFFFAOYSA-N
XLogP4.75
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate (CID 155592486) is methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate is COC(=O)c1ccc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)s1.
What is the InChIKey of methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate?
The InChIKey is HGWUTZOGJSHIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-11-10-15(24(2)16-9-8-14(27-16)18(25)26-3)22-23-17(11)21-19-20-12-6-4-5-7-13(12)28-19/h4-10H,1-3H3,(H,20,21,23).
What are the key properties of methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate?
methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 155592486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).