ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate

C31H33N7O5S — CID 166698798

About ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 166698798) has the molecular formula C31H33N7O5S and a molecular weight of 615.72 g/mol. Its IUPAC name is ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate
• PubChem CID: 166698798
• Molecular Formula: C31H33N7O5S
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.23
• IUPAC Name: ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate
• SMILES: CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(C)c(Cc2cnc3c(n2)c(C(C)C)cn3S(=O)(=O)c2ccc(C)cc2)c(C)c1
• InChI: InChI=1S/C31H33N7O5S/c1-7-43-31(40)35-30(39)27(15-32)37-36-22-12-20(5)25(21(6)13-22)14-23-16-33-29-28(34-23)26(18(2)3)17-38(29)44(41,42)24-10-8-19(4)9-11-24/h8-13,16-18,36H,7,14H2,1-6H3,(H,35,39,40)/b37-27-
• InChIKey: YECGJMZLTRNYHS-QOSQFQCFSA-N
• XLogP: 4.87
• TPSA: 168.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate?

The IUPAC name of ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate (CID 166698798) is ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate.

What is the SMILES notation for ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate?

The canonical SMILES for ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(C)c(Cc2cnc3c(n2)c(C(C)C)cn3S(=O)(=O)c2ccc(C)cc2)c(C)c1.

What is the InChIKey of ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate?

The InChIKey is YECGJMZLTRNYHS-QOSQFQCFSA-N. The full InChI is InChI=1S/C31H33N7O5S/c1-7-43-31(40)35-30(39)27(15-32)37-36-22-12-20(5)25(21(6)13-22)14-23-16-33-29-28(34-23)26(18(2)3)17-38(29)44(41,42)24-10-8-19(4)9-11-24/h8-13,16-18,36H,7,14H2,1-6H3,(H,35,39,40)/b37-27-.

What are the key properties of ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate?

ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 615.72 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2Z)-2-cyano-2-[[3,5-dimethyl-4-[[5-(4-methylphenyl)sulfonyl-7-propan-2-ylpyrrolo[2,3-b]pyrazin-2-yl]methyl]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 166698798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).