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

C29H24N2O3S2 — CID 4024704

IUPAC(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cc(-c3cccs3)nc3ccccc13)CC2
InChIInChI=1S/C29H24N2O3S2/c1-33-24-15-18-11-12-31(28(27-10-6-14-36-27)20(18)17-25(24)34-2)29(32)21-16-23(26-9-5-13-35-26)30-22-8-4-3-7-19(21)22/h3-10,13-17,28H,11-12H2,1-2H3
InChIKeyRLPGBHYEECQLKZ-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.83
Rot. Bonds5

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

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone (PubChem CID 4024704) has the molecular formula C29H24N2O3S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone
PubChem CID4024704
Molecular FormulaC29H24N2O3S2
Molecular Weight512.66 g/mol
Exact Mass512.12
IUPAC Name(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cc(-c3cccs3)nc3ccccc13)CC2
InChIInChI=1S/C29H24N2O3S2/c1-33-24-15-18-11-12-31(28(27-10-6-14-36-27)20(18)17-25(24)34-2)29(32)21-16-23(26-9-5-13-35-26)30-22-8-4-3-7-19(21)22/h3-10,13-17,28H,11-12H2,1-2H3
InChIKeyRLPGBHYEECQLKZ-UHFFFAOYSA-N
XLogP6.83
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 26009467
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-2-methylquinolin-3-yl)methanone
CID 46677389
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 16959318
2H-benzotriazol-5-yl-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41082696
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluoro-4-pyridinyl)methanone
CID 47084339
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 2348550
[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 94332679
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 43022509

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone?
The IUPAC name of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone (CID 4024704) is (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cc(-c3cccs3)nc3ccccc13)CC2.
What is the InChIKey of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone?
The InChIKey is RLPGBHYEECQLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3S2/c1-33-24-15-18-11-12-31(28(27-10-6-14-36-27)20(18)17-25(24)34-2)29(32)21-16-23(26-9-5-13-35-26)30-22-8-4-3-7-19(21)22/h3-10,13-17,28H,11-12H2,1-2H3.
What are the key properties of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone?
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone has a molecular weight of 512.66 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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)-(2-thiophen-2-ylquinolin-4-yl)methanone is sourced from PubChem (CID 4024704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).