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

C30H29FN4O3S2 — CID 98426203

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

2-[(4R)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98426203) has the molecular formula C30H29FN4O3S2 and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[(4R)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98426203
• Molecular Formula: C30H29FN4O3S2
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.17
• IUPAC Name: 2-[(4R)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccccc1-n1nc(-c2cccs2)c2c1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CS[C@H]2c1ccccc1F
• InChI: InChI=1S/C30H29FN4O3S2/c1-19-8-2-5-12-23(19)35-30-27(28(33-35)24-13-7-15-39-24)29(21-10-3-4-11-22(21)31)40-18-26(37)34(30)17-25(36)32-16-20-9-6-14-38-20/h2-5,7-8,10-13,15,20,29H,6,9,14,16-18H2,1H3,(H,32,36)/t20-,29-/m0/s1
• InChIKey: UZYYYYKQRINCGD-WRONEBCDSA-N
• XLogP: 5.51
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98426203) is 2-[(4R)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for 2-[(4R)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccccc1-n1nc(-c2cccs2)c2c1N(CC(=O)NC[C@@H]1CCCO1)C(=O)CS[C@H]2c1ccccc1F.

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

The InChIKey is UZYYYYKQRINCGD-WRONEBCDSA-N. The full InChI is InChI=1S/C30H29FN4O3S2/c1-19-8-2-5-12-23(19)35-30-27(28(33-35)24-13-7-15-39-24)29(21-10-3-4-11-22(21)31)40-18-26(37)34(30)17-25(36)32-16-20-9-6-14-38-20/h2-5,7-8,10-13,15,20,29H,6,9,14,16-18H2,1H3,(H,32,36)/t20-,29-/m0/s1.

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

2-[(4R)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 576.72 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(2-fluorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98426203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).