N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C22H28N2O2S — CID 22549259

IUPACN,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C22H28N2O2S/c1-5-23(6-2)22(26)19-16-10-7-8-11-17(16)21(25)24(14-15(3)4)20(19)18-12-9-13-27-18/h7-13,15,19-20H,5-6,14H2,1-4H3
InChIKeyXVHNPZZNTIGMIZ-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.55
Rot. Bonds6

About N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549259) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549259
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CC)C(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C22H28N2O2S/c1-5-23(6-2)22(26)19-16-10-7-8-11-17(16)21(25)24(14-15(3)4)20(19)18-12-9-13-27-18/h7-13,15,19-20H,5-6,14H2,1-4H3
InChIKeyXVHNPZZNTIGMIZ-UHFFFAOYSA-N
XLogP4.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549259) is N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CCN(CC)C(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1.
What is the InChIKey of N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XVHNPZZNTIGMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-5-23(6-2)22(26)19-16-10-7-8-11-17(16)21(25)24(14-15(3)4)20(19)18-12-9-13-27-18/h7-13,15,19-20H,5-6,14H2,1-4H3.
What are the key properties of N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 384.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).