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

C26H27ClN2O3S — CID 22549262

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C26H27ClN2O3S/c1-15(2)14-29-24(22-10-7-11-33-22)23(17-8-5-6-9-18(17)26(29)31)25(30)28-20-12-16(3)19(27)13-21(20)32-4/h5-13,15,23-24H,14H2,1-4H3,(H,28,30)
InChIKeyMZUIMOMFODBZCM-UHFFFAOYSA-N
MW483.03 g/mol
LogP6.29
Rot. Bonds6

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

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549262) has the molecular formula C26H27ClN2O3S and a molecular weight of 483.03 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549262
Molecular FormulaC26H27ClN2O3S
Molecular Weight483.03 g/mol
Exact Mass482.14
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1
InChIInChI=1S/C26H27ClN2O3S/c1-15(2)14-29-24(22-10-7-11-33-22)23(17-8-5-6-9-18(17)26(29)31)25(30)28-20-12-16(3)19(27)13-21(20)32-4/h5-13,15,23-24H,14H2,1-4H3,(H,28,30)
InChIKeyMZUIMOMFODBZCM-UHFFFAOYSA-N
XLogP6.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549262) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cc(Cl)c(C)cc1NC(=O)C1c2ccccc2C(=O)N(CC(C)C)C1c1cccs1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MZUIMOMFODBZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3S/c1-15(2)14-29-24(22-10-7-11-33-22)23(17-8-5-6-9-18(17)26(29)31)25(30)28-20-12-16(3)19(27)13-21(20)32-4/h5-13,15,23-24H,14H2,1-4H3,(H,28,30).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 483.03 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).