2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide

C31H27N5O3S2 — CID 42812675

About 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42812675) has the molecular formula C31H27N5O3S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 42812675
• Molecular Formula: C31H27N5O3S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.16
• IUPAC Name: 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2cccnc2)C(=O)CSC3c2cccs2)cc1
• InChI: InChI=1S/C31H27N5O3S2/c1-39-24-13-11-23(12-14-24)36-31-28(29(34-36)22-8-3-2-4-9-22)30(25-10-6-16-40-25)41-20-27(38)35(31)19-26(37)33-18-21-7-5-15-32-17-21/h2-17,30H,18-20H2,1H3,(H,33,37)
• InChIKey: LHXBGWLYCUMVFZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 42812675) is 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2cccnc2)C(=O)CSC3c2cccs2)cc1.

What is the InChIKey of 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is LHXBGWLYCUMVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3S2/c1-39-24-13-11-23(12-14-24)36-31-28(29(34-36)22-8-3-2-4-9-22)30(25-10-6-16-40-25)41-20-27(38)35(31)19-26(37)33-18-21-7-5-15-32-17-21/h2-17,30H,18-20H2,1H3,(H,33,37).

What are the key properties of 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide?

2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 581.72 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42812675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).