(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C33H33ClN4O5S — CID 98413016

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

(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 98413016) has the molecular formula C33H33ClN4O5S and a molecular weight of 633.17 g/mol. Its IUPAC name is (4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 98413016
• Molecular Formula: C33H33ClN4O5S
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.19
• IUPAC Name: (4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)N2CCCC2)C(=O)CS[C@@H]3c2cc(OC)ccc2OC)cc1
• InChI: InChI=1S/C33H33ClN4O5S/c1-41-24-12-10-23(11-13-24)38-33-30(31(35-38)21-6-8-22(34)9-7-21)32(26-18-25(42-2)14-15-27(26)43-3)44-20-29(40)37(33)19-28(39)36-16-4-5-17-36/h6-15,18,32H,4-5,16-17,19-20H2,1-3H3/t32-/m1/s1
• InChIKey: WOHAXJURCFIGKP-JGCGQSQUSA-N
• XLogP: 6.01
• TPSA: 86.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 98413016) is (4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

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

The canonical SMILES for (4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)N2CCCC2)C(=O)CS[C@@H]3c2cc(OC)ccc2OC)cc1.

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

The InChIKey is WOHAXJURCFIGKP-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H33ClN4O5S/c1-41-24-12-10-23(11-13-24)38-33-30(31(35-38)21-6-8-22(34)9-7-21)32(26-18-25(42-2)14-15-27(26)43-3)44-20-29(40)37(33)19-28(39)36-16-4-5-17-36/h6-15,18,32H,4-5,16-17,19-20H2,1-3H3/t32-/m1/s1.

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

(4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 633.17 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-(4-chlorophenyl)-4-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 98413016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).