N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide

C19H23N3O3S — CID 46460689

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCC(CNC(=O)c1cc([N+](=O)[O-])c(C)s1)N1CCc2ccccc2C1
InChIInChI=1S/C19H23N3O3S/c1-3-16(21-9-8-14-6-4-5-7-15(14)12-21)11-20-19(23)18-10-17(22(24)25)13(2)26-18/h4-7,10,16H,3,8-9,11-12H2,1-2H3,(H,20,23)
InChIKeyFCWRVKAEUWTLFW-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.53
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 46460689) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID46460689
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCCC(CNC(=O)c1cc([N+](=O)[O-])c(C)s1)N1CCc2ccccc2C1
InChIInChI=1S/C19H23N3O3S/c1-3-16(21-9-8-14-6-4-5-7-15(14)12-21)11-20-19(23)18-10-17(22(24)25)13(2)26-18/h4-7,10,16H,3,8-9,11-12H2,1-2H3,(H,20,23)
InChIKeyFCWRVKAEUWTLFW-UHFFFAOYSA-N
XLogP3.53
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55774834
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-nitrophenyl)acetamide
CID 42957082
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
N-(2,2-diphenylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46443466
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 46414503
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46449260
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide (CID 46460689) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide is CCC(CNC(=O)c1cc([N+](=O)[O-])c(C)s1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is FCWRVKAEUWTLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-16(21-9-8-14-6-4-5-7-15(14)12-21)11-20-19(23)18-10-17(22(24)25)13(2)26-18/h4-7,10,16H,3,8-9,11-12H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 46460689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).