N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C22H28N2O4S — CID 46503329

IUPACN-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOC(CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1)OCC
InChIInChI=1S/C22H28N2O4S/c1-4-27-18(28-5-2)12-13-23-21(25)19-15-9-6-7-10-16(15)22(26)24(3)20(19)17-11-8-14-29-17/h6-11,14,18-20H,4-5,12-13H2,1-3H3,(H,23,25)
InChIKeyQTFDPRKFMQOIOD-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.56
Rot. Bonds9

About N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46503329) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46503329
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOC(CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1)OCC
InChIInChI=1S/C22H28N2O4S/c1-4-27-18(28-5-2)12-13-23-21(25)19-15-9-6-7-10-16(15)22(26)24(3)20(19)17-11-8-14-29-17/h6-11,14,18-20H,4-5,12-13H2,1-3H3,(H,23,25)
InChIKeyQTFDPRKFMQOIOD-UHFFFAOYSA-N
XLogP3.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 46503329) is N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCOC(CCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cccs1)OCC.
What is the InChIKey of N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is QTFDPRKFMQOIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-27-18(28-5-2)12-13-23-21(25)19-15-9-6-7-10-16(15)22(26)24(3)20(19)17-11-8-14-29-17/h6-11,14,18-20H,4-5,12-13H2,1-3H3,(H,23,25).
What are the key properties of N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46503329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).