methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

C28H31N5O4S — CID 170417184

About methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 170417184) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
• PubChem CID: 170417184
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
• SMILES: COC(=O)C(c1cc(N2CCN(c3sc4nnc(-c5ccccc5O)cc4c3C3CC3)CC2)no1)C(C)C
• InChI: InChI=1S/C28H31N5O4S/c1-16(2)24(28(35)36-3)22-15-23(31-37-22)32-10-12-33(13-11-32)27-25(17-8-9-17)19-14-20(29-30-26(19)38-27)18-6-4-5-7-21(18)34/h4-7,14-17,24,34H,8-13H2,1-3H3
• InChIKey: JEMYECDPOSEDPZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 104.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The IUPAC name of methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 170417184) is methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The canonical SMILES for methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(N2CCN(c3sc4nnc(-c5ccccc5O)cc4c3C3CC3)CC2)no1)C(C)C.

What is the InChIKey of methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The InChIKey is JEMYECDPOSEDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-16(2)24(28(35)36-3)22-15-23(31-37-22)32-10-12-33(13-11-32)27-25(17-8-9-17)19-14-20(29-30-26(19)38-27)18-6-4-5-7-21(18)34/h4-7,14-17,24,34H,8-13H2,1-3H3.

What are the key properties of methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 533.65 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-[5-cyclopropyl-3-(2-hydroxyphenyl)thieno[2,3-c]pyridazin-6-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 170417184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).