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

C25H25ClN2O2S — CID 22549317

IUPACN-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)c(Cl)c1
InChIInChI=1S/C25H25ClN2O2S/c1-15(2)14-28-23(21-9-6-12-31-21)22(17-7-4-5-8-18(17)25(28)30)24(29)27-20-11-10-16(3)13-19(20)26/h4-13,15,22-23H,14H2,1-3H3,(H,27,29)
InChIKeyJBFHMBOISVDBHH-UHFFFAOYSA-N
MW453.01 g/mol
LogP6.29
Rot. Bonds5

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

N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549317) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549317
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC NameN-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)c(Cl)c1
InChIInChI=1S/C25H25ClN2O2S/c1-15(2)14-28-23(21-9-6-12-31-21)22(17-7-4-5-8-18(17)25(28)30)24(29)27-20-11-10-16(3)13-19(20)26/h4-13,15,22-23H,14H2,1-3H3,(H,27,29)
InChIKeyJBFHMBOISVDBHH-UHFFFAOYSA-N
XLogP6.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549317) is N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is Cc1ccc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JBFHMBOISVDBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-15(2)14-28-23(21-9-6-12-31-21)22(17-7-4-5-8-18(17)25(28)30)24(29)27-20-11-10-16(3)13-19(20)26/h4-13,15,22-23H,14H2,1-3H3,(H,27,29).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 453.01 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).