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

C29H31N5O3S2 — CID 98444427

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

2-[(4S)-3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 98444427) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 98444427
• Molecular Formula: C29H31N5O3S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.19
• IUPAC Name: 2-[(4S)-3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2cccnc2)C(=O)CS[C@@H]3c2ccsc2)cc1
• InChI: InChI=1S/C29H31N5O3S2/c1-29(2,3)27-25-26(20-11-13-38-17-20)39-18-24(36)33(16-23(35)31-15-19-6-5-12-30-14-19)28(25)34(32-27)21-7-9-22(37-4)10-8-21/h5-14,17,26H,15-16,18H2,1-4H3,(H,31,35)/t26-/m1/s1
• InChIKey: SAUNNCVBQFHPKN-AREMUKBSSA-N
• XLogP: 5.12
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 98444427) is 2-[(4S)-3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2cccnc2)C(=O)CS[C@@H]3c2ccsc2)cc1.

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

The InChIKey is SAUNNCVBQFHPKN-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31N5O3S2/c1-29(2,3)27-25-26(20-11-13-38-17-20)39-18-24(36)33(16-23(35)31-15-19-6-5-12-30-14-19)28(25)34(32-27)21-7-9-22(37-4)10-8-21/h5-14,17,26H,15-16,18H2,1-4H3,(H,31,35)/t26-/m1/s1.

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

2-[(4S)-3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 561.73 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 98444427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).