(3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C23H21ClN2O2S — CID 92653053

IUPAC(3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccc(Cl)cc2)[C@@H]1c1cccs1
InChIInChI=1S/C23H21ClN2O2S/c1-26-21(19-7-4-14-29-19)20(17-5-2-3-6-18(17)23(26)28)22(27)25-13-12-15-8-10-16(24)11-9-15/h2-11,14,20-21H,12-13H2,1H3,(H,25,27)/t20-,21+/m1/s1
InChIKeyOVFUEFORWPOVRM-RTWAWAEBSA-N
MW424.95 g/mol
LogP4.67
Rot. Bonds5

About (3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92653053) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is (3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92653053
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC Name(3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccc(Cl)cc2)[C@@H]1c1cccs1
InChIInChI=1S/C23H21ClN2O2S/c1-26-21(19-7-4-14-29-19)20(17-5-2-3-6-18(17)23(26)28)22(27)25-13-12-15-8-10-16(24)11-9-15/h2-11,14,20-21H,12-13H2,1H3,(H,25,27)/t20-,21+/m1/s1
InChIKeyOVFUEFORWPOVRM-RTWAWAEBSA-N
XLogP4.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92653053) is (3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2ccc(Cl)cc2)[C@@H]1c1cccs1.
What is the InChIKey of (3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is OVFUEFORWPOVRM-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-26-21(19-7-4-14-29-19)20(17-5-2-3-6-18(17)23(26)28)22(27)25-13-12-15-8-10-16(24)11-9-15/h2-11,14,20-21H,12-13H2,1H3,(H,25,27)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 424.95 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92653053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).