N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide

C27H30N2O5S2 — CID 58195036

About N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide

N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 58195036) has the molecular formula C27H30N2O5S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide
• PubChem CID: 58195036
• Molecular Formula: C27H30N2O5S2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide
• SMILES: COc1c(-c2ccc3c(CN(C)S(C)(=O)=O)csc3c2)cc(C2C=CC(=O)NC2=O)cc1C(C)(C)C
• InChI: InChI=1S/C27H30N2O5S2/c1-27(2,3)22-12-17(20-9-10-24(30)28-26(20)31)11-21(25(22)34-5)16-7-8-19-18(15-35-23(19)13-16)14-29(4)36(6,32)33/h7-13,15,20H,14H2,1-6H3,(H,28,30,31)
• InChIKey: SUXGWMZNZQXXNQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide (CID 58195036) is N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide is COc1c(-c2ccc3c(CN(C)S(C)(=O)=O)csc3c2)cc(C2C=CC(=O)NC2=O)cc1C(C)(C)C.

What is the InChIKey of N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide?

The InChIKey is SUXGWMZNZQXXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S2/c1-27(2,3)22-12-17(20-9-10-24(30)28-26(20)31)11-21(25(22)34-5)16-7-8-19-18(15-35-23(19)13-16)14-29(4)36(6,32)33/h7-13,15,20H,14H2,1-6H3,(H,28,30,31).

What are the key properties of N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide?

N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 526.68 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58195036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).