N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide

C22H25N3O4S2 — CID 89068385

IUPACN-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide
SMILESC=S(C)Nc1cc(C(C)(C)C)cc(NC(=O)c2cc3c([N+](=O)[O-])cccc3s2)c1OC
InChIInChI=1S/C22H25N3O4S2/c1-22(2,3)13-10-15(20(29-4)16(11-13)24-31(5)6)23-21(26)19-12-14-17(25(27)28)8-7-9-18(14)30-19/h7-12,24H,5H2,1-4,6H3,(H,23,26)
InChIKeyYEWRSDWGOVKWDF-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.03
Rot. Bonds6

About N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide

N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide (PubChem CID 89068385) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide
PubChem CID89068385
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide
SMILESC=S(C)Nc1cc(C(C)(C)C)cc(NC(=O)c2cc3c([N+](=O)[O-])cccc3s2)c1OC
InChIInChI=1S/C22H25N3O4S2/c1-22(2,3)13-10-15(20(29-4)16(11-13)24-31(5)6)23-21(26)19-12-14-17(25(27)28)8-7-9-18(14)30-19/h7-12,24H,5H2,1-4,6H3,(H,23,26)
InChIKeyYEWRSDWGOVKWDF-UHFFFAOYSA-N
XLogP6.03
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid
CID 159702940
4-fluoro-N-(2-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 31509000
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3,4-dimethyl-5-nitrobenzamide
CID 21079206
5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline
CID 172680063
N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 47047327
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
3-chloro-N-(4-methoxy-2-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607020
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 36679235
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide
CID 10414278
potassium 2-methoxy-3-nitrophenol
CID 67083613
N-(4-chloro-2-nitrophenyl)thieno[3,2-b][1]benzothiole-2-carboxamide
CID 5196279

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide (CID 89068385) is N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide is C=S(C)Nc1cc(C(C)(C)C)cc(NC(=O)c2cc3c([N+](=O)[O-])cccc3s2)c1OC.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is YEWRSDWGOVKWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-22(2,3)13-10-15(20(29-4)16(11-13)24-31(5)6)23-21(26)19-12-14-17(25(27)28)8-7-9-18(14)30-19/h7-12,24H,5H2,1-4,6H3,(H,23,26).
What are the key properties of N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide?
N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-methoxy-3-[[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]-4-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 89068385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).