N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide

C26H25N7O3S2 — CID 136606111

About N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide

N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide (PubChem CID 136606111) has the molecular formula C26H25N7O3S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
• PubChem CID: 136606111
• Molecular Formula: C26H25N7O3S2
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.15
• IUPAC Name: N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
• SMILES: O=C(CC1CSc2nc3c(c(=O)n21)CCC3)Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2
• InChI: InChI=1S/C26H25N7O3S2/c34-22(11-14-13-38-26-28-18-8-3-6-16(18)24(36)32(14)26)29-21-12-19(20-9-4-10-37-20)31-33(21)25-27-17-7-2-1-5-15(17)23(35)30-25/h4,9-10,12,14H,1-3,5-8,11,13H2,(H,29,34)(H,27,30,35)
• InChIKey: QDCZSZXTYNMGDV-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 127.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?

The IUPAC name of N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide (CID 136606111) is N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide.

What is the SMILES notation for N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?

The canonical SMILES for N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide is O=C(CC1CSc2nc3c(c(=O)n21)CCC3)Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2.

What is the InChIKey of N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?

The InChIKey is QDCZSZXTYNMGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3S2/c34-22(11-14-13-38-26-28-18-8-3-6-16(18)24(36)32(14)26)29-21-12-19(20-9-4-10-37-20)31-33(21)25-27-17-7-2-1-5-15(17)23(35)30-25/h4,9-10,12,14H,1-3,5-8,11,13H2,(H,29,34)(H,27,30,35).

What are the key properties of N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?

N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide has a molecular weight of 547.67 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide is sourced from PubChem (CID 136606111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).