(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C29H31ClN4O4S — CID 98426703

About (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98426703) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 98426703
• Molecular Formula: C29H31ClN4O4S
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.18
• IUPAC Name: (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: CC(C)(C)c1nn(-c2ccccc2Cl)c2c1[C@H](c1ccc3c(c1)OCO3)SCC(=O)N2CC(=O)N1CCCC1
• InChI: InChI=1S/C29H31ClN4O4S/c1-29(2,3)27-25-26(18-10-11-21-22(14-18)38-17-37-21)39-16-24(36)33(15-23(35)32-12-6-7-13-32)28(25)34(31-27)20-9-5-4-8-19(20)30/h4-5,8-11,14,26H,6-7,12-13,15-17H2,1-3H3/t26-/m0/s1
• InChIKey: BZBXSGLUKJIZLM-SANMLTNESA-N
• XLogP: 5.34
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98426703) is (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

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

The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)(C)c1nn(-c2ccccc2Cl)c2c1[C@H](c1ccc3c(c1)OCO3)SCC(=O)N2CC(=O)N1CCCC1.

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

The InChIKey is BZBXSGLUKJIZLM-SANMLTNESA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-29(2,3)27-25-26(18-10-11-21-22(14-18)38-17-37-21)39-16-24(36)33(15-23(35)32-12-6-7-13-32)28(25)34(31-27)20-9-5-4-8-19(20)30/h4-5,8-11,14,26H,6-7,12-13,15-17H2,1-3H3/t26-/m0/s1.

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

(4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 567.11 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2-chlorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98426703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).