3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

C23H22N2O4S — CID 16943329

IUPAC3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)c1
InChIInChI=1S/C23H22N2O4S/c1-28-19-11-16(12-20(13-19)29-2)22(26)24-18-6-5-15-7-8-25(14-17(15)10-18)23(27)21-4-3-9-30-21/h3-6,9-13H,7-8,14H2,1-2H3,(H,24,26)
InChIKeyXOTCYBMQWGPXSV-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.22
Rot. Bonds5

About 3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16943329) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16943329
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)c1
InChIInChI=1S/C23H22N2O4S/c1-28-19-11-16(12-20(13-19)29-2)22(26)24-18-6-5-15-7-8-25(14-17(15)10-18)23(27)21-4-3-9-30-21/h3-6,9-13H,7-8,14H2,1-2H3,(H,24,26)
InChIKeyXOTCYBMQWGPXSV-UHFFFAOYSA-N
XLogP4.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943374
3-methoxy-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 7517400
1-(4-methoxyphenyl)-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 16944165
2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide
CID 118306847
3-fluoro-4-methoxy-N-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]benzamide
CID 71806584
3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944144
3,4-dimethyl-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 7517401
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
2-methoxy-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 7498683
3,4-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930637
4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944128
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 108555881

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16943329) is 3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)c1.
What is the InChIKey of 3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is XOTCYBMQWGPXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-28-19-11-16(12-20(13-19)29-2)22(26)24-18-6-5-15-7-8-25(14-17(15)10-18)23(27)21-4-3-9-30-21/h3-6,9-13H,7-8,14H2,1-2H3,(H,24,26).
What are the key properties of 3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 422.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16943329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).