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

C30H29ClN4O5S — CID 98409969

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

2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 98409969) has the molecular formula C30H29ClN4O5S and a molecular weight of 593.11 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 98409969
• Molecular Formula: C30H29ClN4O5S
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.15
• IUPAC Name: 2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: CC(C)(C)c1nn(-c2ccccc2Cl)c2c1[C@H](c1ccc3c(c1)OCO3)SCC(=O)N2CC(=O)NCc1ccco1
• InChI: InChI=1S/C30H29ClN4O5S/c1-30(2,3)28-26-27(18-10-11-22-23(13-18)40-17-39-22)41-16-25(37)34(15-24(36)32-14-19-7-6-12-38-19)29(26)35(33-28)21-9-5-4-8-20(21)31/h4-13,27H,14-17H2,1-3H3,(H,32,36)/t27-/m0/s1
• InChIKey: IRRAUAAYTKXVKS-MHZLTWQESA-N
• XLogP: 5.63
• TPSA: 98.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (CID 98409969) is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is CC(C)(C)c1nn(-c2ccccc2Cl)c2c1[C@H](c1ccc3c(c1)OCO3)SCC(=O)N2CC(=O)NCc1ccco1.

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

The InChIKey is IRRAUAAYTKXVKS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29ClN4O5S/c1-30(2,3)28-26-27(18-10-11-22-23(13-18)40-17-39-22)41-16-25(37)34(15-24(36)32-14-19-7-6-12-38-19)29(26)35(33-28)21-9-5-4-8-20(21)31/h4-13,27H,14-17H2,1-3H3,(H,32,36)/t27-/m0/s1.

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

2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 593.11 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 98409969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).