2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H20N2O5S — CID 55416137

IUPAC2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1
InChIInChI=1S/C22H20N2O5S/c1-30(27,28)18-9-4-8-17(13-18)23-21(25)19-12-15-6-2-3-7-16(15)14-24(19)22(26)20-10-5-11-29-20/h2-11,13,19H,12,14H2,1H3,(H,23,25)
InChIKeySDVOETQGBAZGJQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.89
Rot. Bonds4

About 2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55416137) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55416137
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1
InChIInChI=1S/C22H20N2O5S/c1-30(27,28)18-9-4-8-17(13-18)23-21(25)19-12-15-6-2-3-7-16(15)14-24(19)22(26)20-10-5-11-29-20/h2-11,13,19H,12,14H2,1H3,(H,23,25)
InChIKeySDVOETQGBAZGJQ-UHFFFAOYSA-N
XLogP2.89
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
2-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4844297
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
N-(3-fluoro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008328
(3R)-2-(furan-2-carbonyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2161832
(3S)-2-(furan-2-carbonyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98398975
2-(furan-2-carbonyl)-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154834635
(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41093802
2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55610654
(3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41259919
(3S)-2-(furan-2-carbonyl)-N-(4-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30769303
2-(furan-2-carbonyl)-N-[6-(2-methoxyethoxy)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55635389

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55416137) is 2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CS(=O)(=O)c1cccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1.
What is the InChIKey of 2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SDVOETQGBAZGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-30(27,28)18-9-4-8-17(13-18)23-21(25)19-12-15-6-2-3-7-16(15)14-24(19)22(26)20-10-5-11-29-20/h2-11,13,19H,12,14H2,1H3,(H,23,25).
What are the key properties of 2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonyl)-N-(3-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55416137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).