(4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C32H34N4O4S2 — CID 98405766

About (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98405766) has the molecular formula C32H34N4O4S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 98405766
• Molecular Formula: C32H34N4O4S2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.20
• IUPAC Name: (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1cccc(OC)c1-c1nn(-c2cccc(C)c2C)c2c1[C@@H](c1cccs1)SCC(=O)N2CC(=O)N1CCCC1
• InChI: InChI=1S/C32H34N4O4S2/c1-20-10-7-11-22(21(20)2)36-32-29(30(33-36)28-23(39-3)12-8-13-24(28)40-4)31(25-14-9-17-41-25)42-19-27(38)35(32)18-26(37)34-15-5-6-16-34/h7-14,17,31H,5-6,15-16,18-19H2,1-4H3/t31-/m1/s1
• InChIKey: KDRQOZMYZVPMNI-WJOKGBTCSA-N
• XLogP: 6.03
• TPSA: 76.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98405766) is (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cccc(OC)c1-c1nn(-c2cccc(C)c2C)c2c1[C@@H](c1cccs1)SCC(=O)N2CC(=O)N1CCCC1.

What is the InChIKey of (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is KDRQOZMYZVPMNI-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H34N4O4S2/c1-20-10-7-11-22(21(20)2)36-32-29(30(33-36)28-23(39-3)12-8-13-24(28)40-4)31(25-14-9-17-41-25)42-19-27(38)35(32)18-26(37)34-15-5-6-16-34/h7-14,17,31H,5-6,15-16,18-19H2,1-4H3/t31-/m1/s1.

What are the key properties of (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

(4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 602.78 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(2,6-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98405766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).