N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C23H22ClN3O2S — CID 22549334

IUPACN-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Cl)cn2)C1c1cccs1
InChIInChI=1S/C23H22ClN3O2S/c1-14(2)13-27-21(18-8-5-11-30-18)20(16-6-3-4-7-17(16)23(27)29)22(28)26-19-10-9-15(24)12-25-19/h3-12,14,20-21H,13H2,1-2H3,(H,25,26,28)
InChIKeyDODRHCDYHZWWQW-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.37
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549334) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549334
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC NameN-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Cl)cn2)C1c1cccs1
InChIInChI=1S/C23H22ClN3O2S/c1-14(2)13-27-21(18-8-5-11-30-18)20(16-6-3-4-7-17(16)23(27)29)22(28)26-19-10-9-15(24)12-25-19/h3-12,14,20-21H,13H2,1-2H3,(H,25,26,28)
InChIKeyDODRHCDYHZWWQW-UHFFFAOYSA-N
XLogP5.37
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549334) is N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(Cl)cn2)C1c1cccs1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is DODRHCDYHZWWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-14(2)13-27-21(18-8-5-11-30-18)20(16-6-3-4-7-17(16)23(27)29)22(28)26-19-10-9-15(24)12-25-19/h3-12,14,20-21H,13H2,1-2H3,(H,25,26,28).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 439.97 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).