(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C23H21FN2O4S — CID 92654105

IUPAC(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1cccs1)N(C)C2=O
InChIInChI=1S/C23H21FN2O4S/c1-26-21(19-5-4-10-31-19)20(22(27)25-14-8-6-13(24)7-9-14)15-11-17(29-2)18(30-3)12-16(15)23(26)28/h4-12,20-21H,1-3H3,(H,25,27)/t20-,21-/m1/s1
InChIKeyMEKPXORZKLGZLW-NHCUHLMSSA-N
MW440.50 g/mol
LogP4.45
Rot. Bonds5

About (3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92654105) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is (3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92654105
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1cccs1)N(C)C2=O
InChIInChI=1S/C23H21FN2O4S/c1-26-21(19-5-4-10-31-19)20(22(27)25-14-8-6-13(24)7-9-14)15-11-17(29-2)18(30-3)12-16(15)23(26)28/h4-12,20-21H,1-3H3,(H,25,27)/t20-,21-/m1/s1
InChIKeyMEKPXORZKLGZLW-NHCUHLMSSA-N
XLogP4.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422329
N-(4-chloro-2-methoxy-5-methylphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15993840
4-(azepane-1-carbonyl)-6,7-dimethoxy-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422331
(3S,4R)-2-methyl-1-oxo-3-thiophen-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92654517
6,7-dimethoxy-2-methyl-1-oxo-N-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422336
N-[2-(3,4-diethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22334257
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422332
N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422485
(3R,4R)-N-(3-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92654140
(3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654505
6,7-dimethoxy-2-methyl-4-(2-methylpiperidine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 126460219
N-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4165483

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92654105) is (3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1cccs1)N(C)C2=O.
What is the InChIKey of (3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MEKPXORZKLGZLW-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-26-21(19-5-4-10-31-19)20(22(27)25-14-8-6-13(24)7-9-14)15-11-17(29-2)18(30-3)12-16(15)23(26)28/h4-12,20-21H,1-3H3,(H,25,27)/t20-,21-/m1/s1.
What are the key properties of (3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92654105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).