2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C25H19N5O2S — CID 22589784

IUPAC2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=C(c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1)N1CCc2ccccc2C1
InChIInChI=1S/C25H19N5O2S/c31-22(29-13-12-16-6-4-5-7-18(16)15-29)17-10-11-20-21(14-17)27-25-30(23(20)32)28-24(33-25)26-19-8-2-1-3-9-19/h1-11,14H,12-13,15H2,(H,26,28)
InChIKeyCQANYMGVRUFOKP-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.25
Rot. Bonds3

About 2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 22589784) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID22589784
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC Name2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=C(c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1)N1CCc2ccccc2C1
InChIInChI=1S/C25H19N5O2S/c31-22(29-13-12-16-6-4-5-7-18(16)15-29)17-10-11-20-21(14-17)27-25-30(23(20)32)28-24(33-25)26-19-8-2-1-3-9-19/h1-11,14H,12-13,15H2,(H,26,28)
InChIKeyCQANYMGVRUFOKP-UHFFFAOYSA-N
XLogP4.25
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 22589784) is 2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is O=C(c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1)N1CCc2ccccc2C1.
What is the InChIKey of 2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is CQANYMGVRUFOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c31-22(29-13-12-16-6-4-5-7-18(16)15-29)17-10-11-20-21(14-17)27-25-30(23(20)32)28-24(33-25)26-19-8-2-1-3-9-19/h1-11,14H,12-13,15H2,(H,26,28).
What are the key properties of 2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 453.53 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 22589784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).