2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

C28H25ClN4O3S2 — CID 83274900

About 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide

2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (PubChem CID 83274900) has the molecular formula C28H25ClN4O3S2 and a molecular weight of 565.12 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
• PubChem CID: 83274900
• Molecular Formula: C28H25ClN4O3S2
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.11
• IUPAC Name: 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
• SMILES: COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NC2CC2)C(=O)CSC3c2cccs2)cc1
• InChI: InChI=1S/C28H25ClN4O3S2/c1-36-21-12-10-20(11-13-21)33-28-25(26(31-33)17-4-6-18(29)7-5-17)27(22-3-2-14-37-22)38-16-24(35)32(28)15-23(34)30-19-8-9-19/h2-7,10-14,19,27H,8-9,15-16H2,1H3,(H,30,34)
• InChIKey: VUWDUTGERFQJLM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.12
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide (CID 83274900) is 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide.

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

The canonical SMILES for 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)NC2CC2)C(=O)CSC3c2cccs2)cc1.

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

The InChIKey is VUWDUTGERFQJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3S2/c1-36-21-12-10-20(11-13-21)33-28-25(26(31-33)17-4-6-18(29)7-5-17)27(22-3-2-14-37-22)38-16-24(35)32(28)15-23(34)30-19-8-9-19/h2-7,10-14,19,27H,8-9,15-16H2,1H3,(H,30,34).

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

2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide has a molecular weight of 565.12 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 83274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).