6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

C16H18N2O4S — CID 71891106

IUPAC6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1csc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C16H18N2O4S/c1-21-14-6-12-3-4-17(9-13(12)7-15(14)22-2)8-11-5-16(18(19)20)23-10-11/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyFNCCEPLOZVQGPJ-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.23
Rot. Bonds5

About 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 71891106) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID71891106
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(Cc1csc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C16H18N2O4S/c1-21-14-6-12-3-4-17(9-13(12)7-15(14)22-2)8-11-5-16(18(19)20)23-10-11/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyFNCCEPLOZVQGPJ-UHFFFAOYSA-N
XLogP3.23
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-iodo-6-methoxyphenol
CID 1376220
6,7-dimethoxy-2-[2-(2-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 53390918
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-ol
CID 47256487
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922430
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 25225119

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 71891106) is 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1csc([N+](=O)[O-])c1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FNCCEPLOZVQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-21-14-6-12-3-4-17(9-13(12)7-15(14)22-2)8-11-5-16(18(19)20)23-10-11/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 334.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(5-nitrothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 71891106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).