(4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C27H28N2O3S — CID 70789746

IUPAC(4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1cc3sccc3n1Cc1ccccc1)CC2
InChIInChI=1S/C27H28N2O3S/c1-3-31-24-14-20-10-12-28(18-21(20)15-25(24)32-4-2)27(30)23-16-26-22(11-13-33-26)29(23)17-19-8-6-5-7-9-19/h5-9,11,13-16H,3-4,10,12,17-18H2,1-2H3
InChIKeyRVSKKDOZMFVADE-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.75
Rot. Bonds7

About (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 70789746) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID70789746
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name(4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1cc3sccc3n1Cc1ccccc1)CC2
InChIInChI=1S/C27H28N2O3S/c1-3-31-24-14-20-10-12-28(18-21(20)15-25(24)32-4-2)27(30)23-16-26-22(11-13-33-26)29(23)17-19-8-6-5-7-9-19/h5-9,11,13-16H,3-4,10,12,17-18H2,1-2H3
InChIKeyRVSKKDOZMFVADE-UHFFFAOYSA-N
XLogP5.75
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 70789746) is (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCOc1cc2c(cc1OCC)CN(C(=O)c1cc3sccc3n1Cc1ccccc1)CC2.
What is the InChIKey of (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is RVSKKDOZMFVADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-3-31-24-14-20-10-12-28(18-21(20)15-25(24)32-4-2)27(30)23-16-26-22(11-13-33-26)29(23)17-19-8-6-5-7-9-19/h5-9,11,13-16H,3-4,10,12,17-18H2,1-2H3.
What are the key properties of (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 460.60 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylthieno[3,2-b]pyrrol-5-yl)-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 70789746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).