tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate

C19H23N3O5S — CID 55850175

IUPACtert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate
SMILESCc1sc(C(=O)Nc2cccc(CN(C)C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5S/c1-12-15(22(25)26)10-16(28-12)17(23)20-14-8-6-7-13(9-14)11-21(5)18(24)27-19(2,3)4/h6-10H,11H2,1-5H3,(H,20,23)
InChIKeyNJIMCJPKLRXJDY-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate (PubChem CID 55850175) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate
PubChem CID55850175
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Nametert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate
SMILESCc1sc(C(=O)Nc2cccc(CN(C)C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5S/c1-12-15(22(25)26)10-16(28-12)17(23)20-14-8-6-7-13(9-14)11-21(5)18(24)27-19(2,3)4/h6-10H,11H2,1-5H3,(H,20,23)
InChIKeyNJIMCJPKLRXJDY-UHFFFAOYSA-N
XLogP4.58
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[3-(carbamoylamino)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 31814497
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 60510983
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647789
tert-butyl N-methyl-N-[[3-[(2-methyl-5-methylsulfanylbenzoyl)amino]phenyl]methyl]carbamate
CID 55645999
tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55850427
tert-butyl N-methyl-N-[[3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]phenyl]methyl]carbamate
CID 55851321
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-[[3-[(2,2-dichlorocyclopropanecarbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 78866397
tert-butyl N-[[3-(1,3-benzodioxole-5-carbonylamino)phenyl]methyl]-N-methylcarbamate
CID 55647227
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 39040499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate (CID 55850175) is tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate is Cc1sc(C(=O)Nc2cccc(CN(C)C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate?
The InChIKey is NJIMCJPKLRXJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-12-15(22(25)26)10-16(28-12)17(23)20-14-8-6-7-13(9-14)11-21(5)18(24)27-19(2,3)4/h6-10H,11H2,1-5H3,(H,20,23).
What are the key properties of tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate has a molecular weight of 405.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[3-[(5-methyl-4-nitrothiophene-2-carbonyl)amino]phenyl]methyl]carbamate is sourced from PubChem (CID 55850175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).