4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one

C22H24ClN3O4S3 — CID 67014905

About 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one

4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one (PubChem CID 67014905) has the molecular formula C22H24ClN3O4S3 and a molecular weight of 526.11 g/mol. Its IUPAC name is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one.

Molecular Properties

• Compound Name: 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one
• PubChem CID: 67014905
• Molecular Formula: C22H24ClN3O4S3
• Molecular Weight: 526.11 g/mol
• Exact Mass: 525.06
• IUPAC Name: 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one
• SMILES: COCC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C22H24ClN3O4S3/c1-30-13-16-10-25(33(28,29)22-8-14-6-7-15(23)9-19(14)32-22)12-21(27)26(16)11-20-24-17-4-2-3-5-18(17)31-20/h6-9,16H,2-5,10-13H2,1H3
• InChIKey: FHSBXUVKNRVGGG-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.11
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one?

The IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one (CID 67014905) is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one.

What is the SMILES notation for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one?

The canonical SMILES for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one is COCC1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1nc2c(s1)CCCC2.

What is the InChIKey of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one?

The InChIKey is FHSBXUVKNRVGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S3/c1-30-13-16-10-25(33(28,29)22-8-14-6-7-15(23)9-19(14)32-22)12-21(27)26(16)11-20-24-17-4-2-3-5-18(17)31-20/h6-9,16H,2-5,10-13H2,1H3.

What are the key properties of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one?

4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one has a molecular weight of 526.11 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 67014905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).