N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

C29H29ClN4O2S2 — CID 98422762

About N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 98422762) has the molecular formula C29H29ClN4O2S2 and a molecular weight of 565.16 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• PubChem CID: 98422762
• Molecular Formula: C29H29ClN4O2S2
• Molecular Weight: 565.16 g/mol
• Exact Mass: 564.14
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• SMILES: CC[C@H](C)NC(=O)CN1C(=O)CS[C@H](c2cccc(Cl)c2)c2c(-c3cccs3)nn(-c3ccccc3C)c21
• InChI: InChI=1S/C29H29ClN4O2S2/c1-4-19(3)31-24(35)16-33-25(36)17-38-28(20-10-7-11-21(30)15-20)26-27(23-13-8-14-37-23)32-34(29(26)33)22-12-6-5-9-18(22)2/h5-15,19,28H,4,16-17H2,1-3H3,(H,31,35)/t19-,28+/m0/s1
• InChIKey: FWWSTVOWXJSLAL-HMILPKGGSA-N
• XLogP: 6.65
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.16
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The IUPAC name of N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 98422762) is N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is CC[C@H](C)NC(=O)CN1C(=O)CS[C@H](c2cccc(Cl)c2)c2c(-c3cccs3)nn(-c3ccccc3C)c21.

What is the InChIKey of N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The InChIKey is FWWSTVOWXJSLAL-HMILPKGGSA-N. The full InChI is InChI=1S/C29H29ClN4O2S2/c1-4-19(3)31-24(35)16-33-25(36)17-38-28(20-10-7-11-21(30)15-20)26-27(23-13-8-14-37-23)32-34(29(26)33)22-12-6-5-9-18(22)2/h5-15,19,28H,4,16-17H2,1-3H3,(H,31,35)/t19-,28+/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 565.16 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 98422762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).