(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone

C20H18N2O5S2 — CID 112793909

IUPAC(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc([N+](=O)[O-])s1)CC2
InChIInChI=1S/C20H18N2O5S2/c1-26-14-10-12-7-8-21(20(23)17-5-6-18(29-17)22(24)25)19(16-4-3-9-28-16)13(12)11-15(14)27-2/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyOMGJPOBWJXLCMD-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.52
Rot. Bonds5

About (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone (PubChem CID 112793909) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone
PubChem CID112793909
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC Name(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc([N+](=O)[O-])s1)CC2
InChIInChI=1S/C20H18N2O5S2/c1-26-14-10-12-7-8-21(20(23)17-5-6-18(29-17)22(24)25)19(16-4-3-9-28-16)13(12)11-15(14)27-2/h3-6,9-11,19H,7-8H2,1-2H3
InChIKeyOMGJPOBWJXLCMD-UHFFFAOYSA-N
XLogP4.52
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 16959318
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone
CID 4103265
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 94332679
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-4-ylmethanone
CID 119268461
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 41080918
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
(5-bromofuran-2-yl)-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 16547005
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 2348550
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 2348606

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone?
The IUPAC name of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone (CID 112793909) is (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1ccc([N+](=O)[O-])s1)CC2.
What is the InChIKey of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone?
The InChIKey is OMGJPOBWJXLCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c1-26-14-10-12-7-8-21(20(23)17-5-6-18(29-17)22(24)25)19(16-4-3-9-28-16)13(12)11-15(14)27-2/h3-6,9-11,19H,7-8H2,1-2H3.
What are the key properties of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone?
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone has a molecular weight of 430.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrothiophen-2-yl)methanone is sourced from PubChem (CID 112793909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).