4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one

C22H22N4O3S — CID 157369674

IUPAC4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one
SMILESCOc1cc2nc(=S)n(CCCC(=O)c3cc4ccccc4[nH]3)c(N)c2cc1OC
InChIInChI=1S/C22H22N4O3S/c1-28-19-11-14-16(12-20(19)29-2)25-22(30)26(21(14)23)9-5-8-18(27)17-10-13-6-3-4-7-15(13)24-17/h3-4,6-7,10-12,24H,5,8-9,23H2,1-2H3
InChIKeyMIWVXAACQHPJFH-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.51
Rot. Bonds7

About 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one

4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one (PubChem CID 157369674) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one
PubChem CID157369674
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one
SMILESCOc1cc2nc(=S)n(CCCC(=O)c3cc4ccccc4[nH]3)c(N)c2cc1OC
InChIInChI=1S/C22H22N4O3S/c1-28-19-11-14-16(12-20(19)29-2)25-22(30)26(21(14)23)9-5-8-18(27)17-10-13-6-3-4-7-15(13)24-17/h3-4,6-7,10-12,24H,5,8-9,23H2,1-2H3
InChIKeyMIWVXAACQHPJFH-UHFFFAOYSA-N
XLogP4.51
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one?
The IUPAC name of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one (CID 157369674) is 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one.
What is the SMILES notation for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one?
The canonical SMILES for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one is COc1cc2nc(=S)n(CCCC(=O)c3cc4ccccc4[nH]3)c(N)c2cc1OC.
What is the InChIKey of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one?
The InChIKey is MIWVXAACQHPJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-28-19-11-14-16(12-20(19)29-2)25-22(30)26(21(14)23)9-5-8-18(27)17-10-13-6-3-4-7-15(13)24-17/h3-4,6-7,10-12,24H,5,8-9,23H2,1-2H3.
What are the key properties of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one?
4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one has a molecular weight of 422.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one is sourced from PubChem (CID 157369674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).