2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one

C25H23NO5S — CID 15945534

IUPAC2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(=O)oc4ccc(C)cc4c3s1)CC2
InChIInChI=1S/C25H23NO5S/c1-13-5-6-19-17(9-13)23-18(25(28)31-19)12-22(32-23)24(27)26-8-7-15-10-20(29-3)21(30-4)11-16(15)14(26)2/h5-6,9-12,14H,7-8H2,1-4H3
InChIKeyQBSSNIZJAVVWPO-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.09
Rot. Bonds3

About 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one

2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one (PubChem CID 15945534) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one
PubChem CID15945534
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(=O)oc4ccc(C)cc4c3s1)CC2
InChIInChI=1S/C25H23NO5S/c1-13-5-6-19-17(9-13)23-18(25(28)31-19)12-22(32-23)24(27)26-8-7-15-10-20(29-3)21(30-4)11-16(15)14(26)2/h5-6,9-12,14H,7-8H2,1-4H3
InChIKeyQBSSNIZJAVVWPO-UHFFFAOYSA-N
XLogP5.09
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one?
The IUPAC name of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one (CID 15945534) is 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one.
What is the SMILES notation for 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one?
The canonical SMILES for 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one is COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(=O)oc4ccc(C)cc4c3s1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one?
The InChIKey is QBSSNIZJAVVWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-13-5-6-19-17(9-13)23-18(25(28)31-19)12-22(32-23)24(27)26-8-7-15-10-20(29-3)21(30-4)11-16(15)14(26)2/h5-6,9-12,14H,7-8H2,1-4H3.
What are the key properties of 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one?
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one has a molecular weight of 449.53 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-methylthieno[3,2-c]chromen-4-one is sourced from PubChem (CID 15945534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).