(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C31H30ClN5O4S2 — CID 99676395

About (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 99676395) has the molecular formula C31H30ClN5O4S2 and a molecular weight of 636.20 g/mol. Its IUPAC name is (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 99676395
• Molecular Formula: C31H30ClN5O4S2
• Molecular Weight: 636.20 g/mol
• Exact Mass: 635.14
• IUPAC Name: (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)N2CCN(C(C)=O)CC2)C(=O)CS[C@H]3c2cccs2)cc1
• InChI: InChI=1S/C31H30ClN5O4S2/c1-20(38)34-13-15-35(16-14-34)26(39)18-36-27(40)19-43-30(25-4-3-17-42-25)28-29(21-5-7-22(32)8-6-21)33-37(31(28)36)23-9-11-24(41-2)12-10-23/h3-12,17,30H,13-16,18-19H2,1-2H3/t30-/m0/s1
• InChIKey: IWFICWFIXMREQH-PMERELPUSA-N
• XLogP: 5.12
• TPSA: 87.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.20
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 99676395) is (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

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

The canonical SMILES for (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)N2CCN(C(C)=O)CC2)C(=O)CS[C@H]3c2cccs2)cc1.

What is the InChIKey of (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is IWFICWFIXMREQH-PMERELPUSA-N. The full InChI is InChI=1S/C31H30ClN5O4S2/c1-20(38)34-13-15-35(16-14-34)26(39)18-36-27(40)19-43-30(25-4-3-17-42-25)28-29(21-5-7-22(32)8-6-21)33-37(31(28)36)23-9-11-24(41-2)12-10-23/h3-12,17,30H,13-16,18-19H2,1-2H3/t30-/m0/s1.

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

(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 636.20 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 99676395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).