1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate

C33H36FN5O5S — CID 176701462

About 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate

1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate (PubChem CID 176701462) has the molecular formula C33H36FN5O5S and a molecular weight of 633.75 g/mol. Its IUPAC name is 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
• PubChem CID: 176701462
• Molecular Formula: C33H36FN5O5S
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.24
• IUPAC Name: 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate
• SMILES: C=CC(=O)N(C)CC(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2ccsc12
• InChI: InChI=1S/C33H36FN5O5S/c1-4-29(40)39(3)20-21(2)44-33(41)36-12-13-42-14-15-43-28-18-25(34)7-8-26(28)31-32-27(10-16-45-32)30(37-38-31)23-5-6-24-19-35-11-9-22(24)17-23/h4-8,10,16-18,21,35H,1,9,11-15,19-20H2,2-3H3,(H,36,41)
• InChIKey: IPYUTYMJMOIHOK-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?

The IUPAC name of 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate (CID 176701462) is 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate is C=CC(=O)N(C)CC(C)OC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2ccsc12.

What is the InChIKey of 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?

The InChIKey is IPYUTYMJMOIHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O5S/c1-4-29(40)39(3)20-21(2)44-33(41)36-12-13-42-14-15-43-28-18-25(34)7-8-26(28)31-32-27(10-16-45-32)30(37-38-31)23-5-6-24-19-35-11-9-22(24)17-23/h4-8,10,16-18,21,35H,1,9,11-15,19-20H2,2-3H3,(H,36,41).

What are the key properties of 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate?

1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 633.75 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[methyl(prop-2-enoyl)amino]propan-2-yl N-[2-[2-[5-fluoro-2-[4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[2,3-d]pyridazin-7-yl]phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176701462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).