N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C21H26N2O4S — CID 15997586

IUPACN-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1
InChIInChI=1S/C21H26N2O4S/c1-5-6-9-22-20(24)18-13-11-15(26-3)16(27-4)12-14(13)21(25)23(2)19(18)17-8-7-10-28-17/h7-8,10-12,18-19H,5-6,9H2,1-4H3,(H,22,24)
InChIKeyOGBZPQHEOCNEAV-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.59
Rot. Bonds7

About N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 15997586) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID15997586
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1
InChIInChI=1S/C21H26N2O4S/c1-5-6-9-22-20(24)18-13-11-15(26-3)16(27-4)12-14(13)21(25)23(2)19(18)17-8-7-10-28-17/h7-8,10-12,18-19H,5-6,9H2,1-4H3,(H,22,24)
InChIKeyOGBZPQHEOCNEAV-UHFFFAOYSA-N
XLogP3.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1,1-Bis(Oxidanylidene)thian-4-Yl]-7-(3,4-Dimethoxyphenyl)-5-Methyl-4-Oxidanylidene-Thieno[3,2-C]pyridine-2-Carboxamide
CID 91668539
N-[(2-Ethoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549315
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(3-methylthiophen-2-yl)methanone
CID 1954203
Methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thienylcarbonyl)amino]propanoate
CID 3382837
N-[1-(3,4-diethoxyphenyl)ethyl]-2-thiophenecarboxamide
CID 5013707
N-butan-2-yl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 11957264
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(thiophen-2-yl)methanone
CID 666794
6,7-Dimethoxy-1-methyl-2-(2-thienylcarbonyl)-1,2,3,4-tetrahydroisoquinoline
CID 2812727
2,3-Dihydro-N-(2-thienylmethyl)-1,4-benzodioxin-6-carboxamide
CID 2971361
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid (benzylcarbamoyl-p-tolyl-methyl)-thiophen-2-ylmethyl-amide
CID 3201534
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [(1,1-dimethyl-propylcarbamoyl)-p-tolyl-methyl]-thiophen-2-ylmethyl-amide
CID 3201537
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [(4-methoxy-benzylcarbamoyl)-p-tolyl-methyl]-thiophen-2-ylmethyl-amide
CID 3201538

Frequently Asked Questions

What is the IUPAC name of N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 15997586) is N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1cccs1.
What is the InChIKey of N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is OGBZPQHEOCNEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-5-6-9-22-20(24)18-13-11-15(26-3)16(27-4)12-14(13)21(25)23(2)19(18)17-8-7-10-28-17/h7-8,10-12,18-19H,5-6,9H2,1-4H3,(H,22,24).
What are the key properties of N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 15997586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).