(1-prop-2-enoylazetidin-2-yl)methyl 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

C33H34FN5O5S — CID 176700573

About (1-prop-2-enoylazetidin-2-yl)methyl 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-prop-2-enoylazetidin-2-yl)methyl 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 176700573) has the molecular formula C33H34FN5O5S and a molecular weight of 631.73 g/mol. Its IUPAC name is (1-prop-2-enoylazetidin-2-yl)methyl 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-prop-2-enoylazetidin-2-yl)methyl 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: 176700573
• Molecular Formula: C33H34FN5O5S
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.23
• IUPAC Name: (1-prop-2-enoylazetidin-2-yl)methyl 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)N1CCC1COC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2ccsc12
• InChI: InChI=1S/C33H34FN5O5S/c1-2-29(40)39-12-8-25(39)20-44-33(41)36-11-13-42-14-15-43-28-18-24(34)5-6-26(28)31-32-27(9-16-45-32)30(37-38-31)22-3-4-23-19-35-10-7-21(23)17-22/h2-6,9,16-18,25,35H,1,7-8,10-15,19-20H2,(H,36,41)
• InChIKey: WSRLJXBCSHNMQT-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	4.72
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-prop-2-enoylazetidin-2-yl)methyl 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-prop-2-enoylazetidin-2-yl)methyl 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 176700573) is (1-prop-2-enoylazetidin-2-yl)methyl 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-prop-2-enoylazetidin-2-yl)methyl 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-prop-2-enoylazetidin-2-yl)methyl 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)N1CCC1COC(=O)NCCOCCOc1cc(F)ccc1-c1nnc(-c2ccc3c(c2)CCNC3)c2ccsc12.

What is the InChIKey of (1-prop-2-enoylazetidin-2-yl)methyl 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 WSRLJXBCSHNMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O5S/c1-2-29(40)39-12-8-25(39)20-44-33(41)36-11-13-42-14-15-43-28-18-24(34)5-6-26(28)31-32-27(9-16-45-32)30(37-38-31)22-3-4-23-19-35-10-7-21(23)17-22/h2-6,9,16-18,25,35H,1,7-8,10-15,19-20H2,(H,36,41).

What are the key properties of (1-prop-2-enoylazetidin-2-yl)methyl 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-prop-2-enoylazetidin-2-yl)methyl 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 631.73 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-prop-2-enoylazetidin-2-yl)methyl 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 176700573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).