N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide

C27H27N7O3S3 — CID 142701567

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide (PubChem CID 142701567) has the molecular formula C27H27N7O3S3 and a molecular weight of 593.76 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide
• PubChem CID: 142701567
• Molecular Formula: C27H27N7O3S3
• Molecular Weight: 593.76 g/mol
• Exact Mass: 593.13
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(N3CCN(c4ncnc5scc(-c6ccc(OC)cc6)c45)CC3)cc2)s1
• InChI: InChI=1S/C27H27N7O3S3/c1-3-23-30-31-27(39-23)32-40(35,36)21-10-6-19(7-11-21)33-12-14-34(15-13-33)25-24-22(16-38-26(24)29-17-28-25)18-4-8-20(37-2)9-5-18/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,32)
• InChIKey: PKRMTJGQVGJWJM-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.76
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide?

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide (CID 142701567) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide.

What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide?

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(N3CCN(c4ncnc5scc(-c6ccc(OC)cc6)c45)CC3)cc2)s1.

What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide?

The InChIKey is PKRMTJGQVGJWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S3/c1-3-23-30-31-27(39-23)32-40(35,36)21-10-6-19(7-11-21)33-12-14-34(15-13-33)25-24-22(16-38-26(24)29-17-28-25)18-4-8-20(37-2)9-5-18/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,32).

What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide?

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 593.76 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 142701567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).