4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one

C29H34N6O4S — CID 158430929

About 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one

4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one (PubChem CID 158430929) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one
• PubChem CID: 158430929
• Molecular Formula: C29H34N6O4S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24
• IUPAC Name: 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one
• SMILES: CCN1CCN(C(=O)c2ccc3[nH]c(C(=O)CCCn4c(N)c5cc(OC)c(OC)cc5nc4=S)cc3c2)CC1
• InChI: InChI=1S/C29H34N6O4S/c1-4-33-10-12-34(13-11-33)28(37)18-7-8-21-19(14-18)15-23(31-21)24(36)6-5-9-35-27(30)20-16-25(38-2)26(39-3)17-22(20)32-29(35)40/h7-8,14-17,31H,4-6,9-13,30H2,1-3H3
• InChIKey: VTFAZBJNCABKKA-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 118.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one?

The IUPAC name of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one (CID 158430929) is 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one.

What is the SMILES notation for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one?

The canonical SMILES for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one is CCN1CCN(C(=O)c2ccc3[nH]c(C(=O)CCCn4c(N)c5cc(OC)c(OC)cc5nc4=S)cc3c2)CC1.

What is the InChIKey of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one?

The InChIKey is VTFAZBJNCABKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-4-33-10-12-34(13-11-33)28(37)18-7-8-21-19(14-18)15-23(31-21)24(36)6-5-9-35-27(30)20-16-25(38-2)26(39-3)17-22(20)32-29(35)40/h7-8,14-17,31H,4-6,9-13,30H2,1-3H3.

What are the key properties of 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one?

4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one has a molecular weight of 562.70 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one is sourced from PubChem (CID 158430929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).