5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide

C29H27N2O6PS2 — CID 59481631

IUPAC5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)NS(C)(=O)=O)c1ccc(C)cc1C
InChIInChI=1S/C29H27N2O6PS2/c1-18-9-14-26(19(2)15-18)38(33,36-3)30-23-17-27(39-28(23)29(32)31-40(4,34)35)21-12-10-20(11-13-21)25-16-22-7-5-6-8-24(22)37-25/h5-17H,1-4H3,(H,30,33)(H,31,32)
InChIKeyQVWLBIIOFJRNJZ-UHFFFAOYSA-N
MW594.65 g/mol
LogP6.71
Rot. Bonds8

About 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide

5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide (PubChem CID 59481631) has the molecular formula C29H27N2O6PS2 and a molecular weight of 594.65 g/mol. Its IUPAC name is 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide
PubChem CID59481631
Molecular FormulaC29H27N2O6PS2
Molecular Weight594.65 g/mol
Exact Mass594.10
IUPAC Name5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)NS(C)(=O)=O)c1ccc(C)cc1C
InChIInChI=1S/C29H27N2O6PS2/c1-18-9-14-26(19(2)15-18)38(33,36-3)30-23-17-27(39-28(23)29(32)31-40(4,34)35)21-12-10-20(11-13-21)25-16-22-7-5-6-8-24(22)37-25/h5-17H,1-4H3,(H,30,33)(H,31,32)
InChIKeyQVWLBIIOFJRNJZ-UHFFFAOYSA-N
XLogP6.71
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide (CID 59481631) is 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide is COP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)NS(C)(=O)=O)c1ccc(C)cc1C.
What is the InChIKey of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide?
The InChIKey is QVWLBIIOFJRNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O6PS2/c1-18-9-14-26(19(2)15-18)38(33,36-3)30-23-17-27(39-28(23)29(32)31-40(4,34)35)21-12-10-20(11-13-21)25-16-22-7-5-6-8-24(22)37-25/h5-17H,1-4H3,(H,30,33)(H,31,32).
What are the key properties of 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide?
5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide has a molecular weight of 594.65 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzofuran-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-N-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 59481631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).