2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

C30H36N4O4S — CID 91635387

About 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (PubChem CID 91635387) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
• PubChem CID: 91635387
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
• SMILES: COc1ccc(C2SCC(=O)N(CC(=O)NC3CC3)c3c2c(C(C)(C)C)nn3-c2cccc(C)c2)cc1OC
• InChI: InChI=1S/C30H36N4O4S/c1-18-8-7-9-21(14-18)34-29-26(28(32-34)30(2,3)4)27(19-10-13-22(37-5)23(15-19)38-6)39-17-25(36)33(29)16-24(35)31-20-11-12-20/h7-10,13-15,20,27H,11-12,16-17H2,1-6H3,(H,31,35)
• InChIKey: CPYIWARWWFRDDY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?

The IUPAC name of 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (CID 91635387) is 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

What is the SMILES notation for 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?

The canonical SMILES for 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is COc1ccc(C2SCC(=O)N(CC(=O)NC3CC3)c3c2c(C(C)(C)C)nn3-c2cccc(C)c2)cc1OC.

What is the InChIKey of 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?

The InChIKey is CPYIWARWWFRDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-18-8-7-9-21(14-18)34-29-26(28(32-34)30(2,3)4)27(19-10-13-22(37-5)23(15-19)38-6)39-17-25(36)33(29)16-24(35)31-20-11-12-20/h7-10,13-15,20,27H,11-12,16-17H2,1-6H3,(H,31,35).

What are the key properties of 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide?

2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide has a molecular weight of 548.71 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 91635387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).