2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

C24H25FN2O3S — CID 41173633

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)CC2
InChIInChI=1S/C24H25FN2O3S/c1-29-20-12-17-9-10-27(14-18(17)13-21(20)30-2)15-23(28)26-24(22-4-3-11-31-22)16-5-7-19(25)8-6-16/h3-8,11-13,24H,9-10,14-15H2,1-2H3,(H,26,28)/t24-/m0/s1
InChIKeyYWDRNKQJHKQMQD-DEOSSOPVSA-N
MW440.54 g/mol
LogP4.17
Rot. Bonds7

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 41173633) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID41173633
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)CC2
InChIInChI=1S/C24H25FN2O3S/c1-29-20-12-17-9-10-27(14-18(17)13-21(20)30-2)15-23(28)26-24(22-4-3-11-31-22)16-5-7-19(25)8-6-16/h3-8,11-13,24H,9-10,14-15H2,1-2H3,(H,26,28)/t24-/m0/s1
InChIKeyYWDRNKQJHKQMQD-DEOSSOPVSA-N
XLogP4.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide with MolForge

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Related Compounds

methyl 1-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754723
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575
N-benzhydryl-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 69445488
2-(4-acetyl-2-methoxyphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8808304
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 43032778
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
(3S,4S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120903
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8786713
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 43036024
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8760829
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (CID 41173633) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is COc1cc2c(cc1OC)CN(CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is YWDRNKQJHKQMQD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-29-20-12-17-9-10-27(14-18(17)13-21(20)30-2)15-23(28)26-24(22-4-3-11-31-22)16-5-7-19(25)8-6-16/h3-8,11-13,24H,9-10,14-15H2,1-2H3,(H,26,28)/t24-/m0/s1.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 440.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 41173633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).