methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate

C28H25N2O4PS2 — CID 46899323

About methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 46899323) has the molecular formula C28H25N2O4PS2 and a molecular weight of 548.63 g/mol. Its IUPAC name is methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 46899323
• Molecular Formula: C28H25N2O4PS2
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.10
• IUPAC Name: methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(-c2ccc(-c3cc4ccccc4s3)cc2)nc1NP(=O)(OC)c1ccc(C)cc1C
• InChI: InChI=1S/C28H25N2O4PS2/c1-17-9-14-22(18(2)15-17)35(32,34-4)30-26-25(28(31)33-3)37-27(29-26)20-12-10-19(11-13-20)24-16-21-7-5-6-8-23(21)36-24/h5-16H,1-4H3,(H,30,32)
• InChIKey: YXUFTKOQEODRNP-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate (CID 46899323) is methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2ccc(-c3cc4ccccc4s3)cc2)nc1NP(=O)(OC)c1ccc(C)cc1C.

What is the InChIKey of methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is YXUFTKOQEODRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2O4PS2/c1-17-9-14-22(18(2)15-17)35(32,34-4)30-26-25(28(31)33-3)37-27(29-26)20-12-10-19(11-13-20)24-16-21-7-5-6-8-23(21)36-24/h5-16H,1-4H3,(H,30,32).

What are the key properties of methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate?

methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 548.63 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46899323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).