N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide

C26H28N2O5S2 — CID 58195049

IUPACN-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide
SMILESCOc1c(-c2ccc3cc(CNS(C)(=O)=O)sc3c2)cc(N2C=CC(=O)CC2=O)cc1C(C)(C)C
InChIInChI=1S/C26H28N2O5S2/c1-26(2,3)22-13-18(28-9-8-19(29)14-24(28)30)12-21(25(22)33-4)16-6-7-17-10-20(34-23(17)11-16)15-27-35(5,31)32/h6-13,27H,14-15H2,1-5H3
InChIKeyFVBWINOJUMVKBE-UHFFFAOYSA-N
MW512.65 g/mol
LogP4.74
Rot. Bonds6

About N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide

N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide (PubChem CID 58195049) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide
PubChem CID58195049
Molecular FormulaC26H28N2O5S2
Molecular Weight512.65 g/mol
Exact Mass512.14
IUPAC NameN-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide
SMILESCOc1c(-c2ccc3cc(CNS(C)(=O)=O)sc3c2)cc(N2C=CC(=O)CC2=O)cc1C(C)(C)C
InChIInChI=1S/C26H28N2O5S2/c1-26(2,3)22-13-18(28-9-8-19(29)14-24(28)30)12-21(25(22)33-4)16-6-7-17-10-20(34-23(17)11-16)15-27-35(5,31)32/h6-13,27H,14-15H2,1-5H3
InChIKeyFVBWINOJUMVKBE-UHFFFAOYSA-N
XLogP4.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 58536716
N-[6-[3-tert-butyl-2-methoxy-5-(2-oxoimidazolidin-1-yl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 46932009
N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]methanesulfonamide
CID 25234361
N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide
CID 87454694
sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide
CID 86291590
N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide
CID 67066379
N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide
CID 25234442
N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-N-(2-hydroxypropyl)methanesulfonamide
CID 57449645
N-[[6-[3-tert-butyl-5-(2,6-dioxo-3H-pyridin-3-yl)-2-methoxyphenyl]-1-benzothiophen-3-yl]methyl]-N-methylmethanesulfonamide
CID 58195036
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,6-dihydropyrimidin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
CID 67280370
1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-propan-2-ylurea
CID 46931909
N-[6-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 46932283

Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide (CID 58195049) is N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide is COc1c(-c2ccc3cc(CNS(C)(=O)=O)sc3c2)cc(N2C=CC(=O)CC2=O)cc1C(C)(C)C.
What is the InChIKey of N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide?
The InChIKey is FVBWINOJUMVKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-26(2,3)22-13-18(28-9-8-19(29)14-24(28)30)12-21(25(22)33-4)16-6-7-17-10-20(34-23(17)11-16)15-27-35(5,31)32/h6-13,27H,14-15H2,1-5H3.
What are the key properties of N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide?
N-[[6-[3-tert-butyl-5-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide has a molecular weight of 512.65 g/mol, XLogP of 4.74, 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-(2,4-dioxo-1-pyridinyl)-2-methoxyphenyl]-1-benzothiophen-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 58195049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).