2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid

C18H18N4O2S — CID 121439151

IUPAC2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1ccc(-c2nnc(N)cc2-c2ccsc2)cc1
InChIInChI=1S/C18H18N4O2S/c1-18(2,20-17(23)24)13-5-3-11(4-6-13)16-14(9-15(19)21-22-16)12-7-8-25-10-12/h3-10,20H,1-2H3,(H2,19,21)(H,23,24)
InChIKeyHFIXPHQOENYIDO-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.96
Rot. Bonds4

About 2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid

2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid (PubChem CID 121439151) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid
PubChem CID121439151
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1ccc(-c2nnc(N)cc2-c2ccsc2)cc1
InChIInChI=1S/C18H18N4O2S/c1-18(2,20-17(23)24)13-5-3-11(4-6-13)16-14(9-15(19)21-22-16)12-7-8-25-10-12/h3-10,20H,1-2H3,(H2,19,21)(H,23,24)
InChIKeyHFIXPHQOENYIDO-UHFFFAOYSA-N
XLogP3.96
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid (CID 121439151) is 2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid is CC(C)(NC(=O)O)c1ccc(-c2nnc(N)cc2-c2ccsc2)cc1.
What is the InChIKey of 2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid?
The InChIKey is HFIXPHQOENYIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-18(2,20-17(23)24)13-5-3-11(4-6-13)16-14(9-15(19)21-22-16)12-7-8-25-10-12/h3-10,20H,1-2H3,(H2,19,21)(H,23,24).
What are the key properties of 2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid?
2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid has a molecular weight of 354.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-4-thiophen-3-ylpyridazin-3-yl)phenyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 121439151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).