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

C21H20N2O3S — CID 3516753

IUPAC(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cccnc1)CC2
InChIInChI=1S/C21H20N2O3S/c1-25-17-11-14-7-9-23(21(24)15-5-3-8-22-13-15)20(19-6-4-10-27-19)16(14)12-18(17)26-2/h3-6,8,10-13,20H,7,9H2,1-2H3
InChIKeyMTQBCEDNOCNJJH-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.95
Rot. Bonds4

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

(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone (PubChem CID 3516753) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
PubChem CID3516753
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cccnc1)CC2
InChIInChI=1S/C21H20N2O3S/c1-25-17-11-14-7-9-23(21(24)15-5-3-8-22-13-15)20(19-6-4-10-27-19)16(14)12-18(17)26-2/h3-6,8,10-13,20H,7,9H2,1-2H3
InChIKeyMTQBCEDNOCNJJH-UHFFFAOYSA-N
XLogP3.95
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone?
The IUPAC name of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone (CID 3516753) is (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone.
What is the SMILES notation for (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone?
The canonical SMILES for (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cccnc1)CC2.
What is the InChIKey of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone?
The InChIKey is MTQBCEDNOCNJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-25-17-11-14-7-9-23(21(24)15-5-3-8-22-13-15)20(19-6-4-10-27-19)16(14)12-18(17)26-2/h3-6,8,10-13,20H,7,9H2,1-2H3.
What are the key properties of (6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone?
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone has a molecular weight of 380.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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)-pyridin-3-ylmethanone is sourced from PubChem (CID 3516753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).