(4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H21ClN2O3S — CID 92665603

IUPAC(4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1cc3c(Cl)nc4ccccc4c3s1)CC2
InChIInChI=1S/C24H21ClN2O3S/c1-13-16-11-20(30-3)19(29-2)10-14(16)8-9-27(13)24(28)21-12-17-22(31-21)15-6-4-5-7-18(15)26-23(17)25/h4-7,10-13H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyULUZBWAUJAZEAX-CYBMUJFWSA-N
MW452.96 g/mol
LogP5.88
Rot. Bonds3

About (4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 92665603) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is (4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID92665603
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name(4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1cc3c(Cl)nc4ccccc4c3s1)CC2
InChIInChI=1S/C24H21ClN2O3S/c1-13-16-11-20(30-3)19(29-2)10-14(16)8-9-27(13)24(28)21-12-17-22(31-21)15-6-4-5-7-18(15)26-23(17)25/h4-7,10-13H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyULUZBWAUJAZEAX-CYBMUJFWSA-N
XLogP5.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 92665603) is (4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1cc3c(Cl)nc4ccccc4c3s1)CC2.
What is the InChIKey of (4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ULUZBWAUJAZEAX-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-13-16-11-20(30-3)19(29-2)10-14(16)8-9-27(13)24(28)21-12-17-22(31-21)15-6-4-5-7-18(15)26-23(17)25/h4-7,10-13H,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of (4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 452.96 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorothieno[3,2-c]quinolin-2-yl)-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 92665603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).