7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

C23H25N3O4S — CID 24550582

IUPAC7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1ccc3c(=O)n(C)c(=S)[nH]c3c1)CC2
InChIInChI=1S/C23H25N3O4S/c1-4-29-19-11-14-8-9-26(13-16(14)12-20(19)30-5-2)21(27)15-6-7-17-18(10-15)24-23(31)25(3)22(17)28/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H,24,31)
InChIKeyMFKSFHFCLCSRAC-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.59
Rot. Bonds5

About 7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 24550582) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID24550582
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1ccc3c(=O)n(C)c(=S)[nH]c3c1)CC2
InChIInChI=1S/C23H25N3O4S/c1-4-29-19-11-14-8-9-26(13-16(14)12-20(19)30-5-2)21(27)15-6-7-17-18(10-15)24-23(31)25(3)22(17)28/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H,24,31)
InChIKeyMFKSFHFCLCSRAC-UHFFFAOYSA-N
XLogP3.59
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 24550582) is 7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc3c(=O)n(C)c(=S)[nH]c3c1)CC2.
What is the InChIKey of 7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is MFKSFHFCLCSRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-4-29-19-11-14-8-9-26(13-16(14)12-20(19)30-5-2)21(27)15-6-7-17-18(10-15)24-23(31)25(3)22(17)28/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H,24,31).
What are the key properties of 7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 439.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 24550582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).