N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

C28H29N9O3S3 — CID 25063085

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (PubChem CID 25063085) has the molecular formula C28H29N9O3S3 and a molecular weight of 635.80 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• PubChem CID: 25063085
• Molecular Formula: C28H29N9O3S3
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.16
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(OC)cc6)c45)CC3)cc2)s1
• InChI: InChI=1S/C28H29N9O3S3/c1-3-23-33-34-27(42-23)35-43(38,39)21-10-6-19(7-11-21)32-28(41)37-14-12-36(13-15-37)26-24-22(16-29-25(24)30-17-31-26)18-4-8-20(40-2)9-5-18/h4-11,16-17H,3,12-15H2,1-2H3,(H,32,41)(H,34,35)(H,29,30,31)
• InChIKey: NRVIJIPVLBCAPS-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 141.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
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-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (CID 25063085) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

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

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

What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The InChIKey is NRVIJIPVLBCAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O3S3/c1-3-23-33-34-27(42-23)35-43(38,39)21-10-6-19(7-11-21)32-28(41)37-14-12-36(13-15-37)26-24-22(16-29-25(24)30-17-31-26)18-4-8-20(40-2)9-5-18/h4-11,16-17H,3,12-15H2,1-2H3,(H,32,41)(H,34,35)(H,29,30,31).

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

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide has a molecular weight of 635.80 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 25063085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).