N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide

C29H30N8O3S3 — CID 58497307

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide (PubChem CID 58497307) has the molecular formula C29H30N8O3S3 and a molecular weight of 634.81 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide
• PubChem CID: 58497307
• Molecular Formula: C29H30N8O3S3
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.16
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(OC)cc6)c45)CC3)cc2)s1
• InChI: InChI=1S/C29H30N8O3S3/c1-3-24-33-34-29(42-24)35-43(38,39)22-10-4-19(5-11-22)16-25(41)36-12-14-37(15-13-36)28-26-23(17-30-27(26)31-18-32-28)20-6-8-21(40-2)9-7-20/h4-11,17-18H,3,12-16H2,1-2H3,(H,34,35)(H,30,31,32)
• InChIKey: MNSYZEBNYMTKIR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide (CID 58497307) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide.

What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(OC)cc6)c45)CC3)cc2)s1.

What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?

The InChIKey is MNSYZEBNYMTKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3S3/c1-3-24-33-34-29(42-24)35-43(38,39)22-10-4-19(5-11-22)16-25(41)36-12-14-37(15-13-36)28-26-23(17-30-27(26)31-18-32-28)20-6-8-21(40-2)9-7-20/h4-11,17-18H,3,12-16H2,1-2H3,(H,34,35)(H,30,31,32).

What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide has a molecular weight of 634.81 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide is sourced from PubChem (CID 58497307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).