2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide

C29H32N4O3S2 — CID 98161121

About 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide

2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 98161121) has the molecular formula C29H32N4O3S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 98161121
• Molecular Formula: C29H32N4O3S2
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.19
• IUPAC Name: 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@@H]3c2cccs2)c(C)c1
• InChI: InChI=1S/C29H32N4O3S2/c1-18-10-11-21(19(2)14-18)33-28-25(27(31-33)29(3,4)5)26(22-9-7-13-37-22)38-17-24(35)32(28)16-23(34)30-15-20-8-6-12-36-20/h6-14,26H,15-17H2,1-5H3,(H,30,34)/t26-/m1/s1
• InChIKey: RGXNFGIUSXBCAH-AREMUKBSSA-N
• XLogP: 5.93
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (CID 98161121) is 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@@H]3c2cccs2)c(C)c1.

What is the InChIKey of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is RGXNFGIUSXBCAH-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N4O3S2/c1-18-10-11-21(19(2)14-18)33-28-25(27(31-33)29(3,4)5)26(22-9-7-13-37-22)38-17-24(35)32(28)16-23(34)30-15-20-8-6-12-36-20/h6-14,26H,15-17H2,1-5H3,(H,30,34)/t26-/m1/s1.

What are the key properties of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?

2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 548.73 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 98161121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).