2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide

C29H35NO7P2S2 — CID 57481148

About 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide

2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 57481148) has the molecular formula C29H35NO7P2S2 and a molecular weight of 635.68 g/mol. Its IUPAC name is 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

• Compound Name: 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide
• PubChem CID: 57481148
• Molecular Formula: C29H35NO7P2S2
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.13
• IUPAC Name: 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide
• SMILES: CCOP(=O)(OCC)C(CP1(=O)OCCCO1)c1cc2cc(OCCc3nc(-c4ccccc4)sc3C)ccc2s1
• InChI: InChI=1S/C29H35NO7P2S2/c1-4-34-39(32,35-5-2)26(20-38(31)36-15-9-16-37-38)28-19-23-18-24(12-13-27(23)41-28)33-17-14-25-21(3)40-29(30-25)22-10-7-6-8-11-22/h6-8,10-13,18-19,26H,4-5,9,14-17,20H2,1-3H3
• InChIKey: FBJZJMVGWLDAMJ-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 93.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide?

The IUPAC name of 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide (CID 57481148) is 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide.

What is the SMILES notation for 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide?

The canonical SMILES for 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide is CCOP(=O)(OCC)C(CP1(=O)OCCCO1)c1cc2cc(OCCc3nc(-c4ccccc4)sc3C)ccc2s1.

What is the InChIKey of 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide?

The InChIKey is FBJZJMVGWLDAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO7P2S2/c1-4-34-39(32,35-5-2)26(20-38(31)36-15-9-16-37-38)28-19-23-18-24(12-13-27(23)41-28)33-17-14-25-21(3)40-29(30-25)22-10-7-6-8-11-22/h6-8,10-13,18-19,26H,4-5,9,14-17,20H2,1-3H3.

What are the key properties of 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide?

2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 635.68 g/mol, XLogP of 8.89, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-diethoxyphosphoryl-2-[5-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-2-yl]ethyl]-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 57481148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).