[2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C24H24N4O6S3 — CID 3509809

IUPAC[2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C24H24N4O6S3/c1-32-21-15-17(4-9-20(21)34-23(29)22-3-2-14-36-22)16-25-27-24(35)26-18-5-7-19(8-6-18)37(30,31)28-10-12-33-13-11-28/h2-9,14-16H,10-13H2,1H3,(H2,26,27,35)
InChIKeyBEULBXHRFIOKHB-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.32
Rot. Bonds8

About [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 3509809) has the molecular formula C24H24N4O6S3 and a molecular weight of 560.68 g/mol. Its IUPAC name is [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID3509809
Molecular FormulaC24H24N4O6S3
Molecular Weight560.68 g/mol
Exact Mass560.09
IUPAC Name[2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C24H24N4O6S3/c1-32-21-15-17(4-9-20(21)34-23(29)22-3-2-14-36-22)16-25-27-24(35)26-18-5-7-19(8-6-18)37(30,31)28-10-12-33-13-11-28/h2-9,14-16H,10-13H2,1H3,(H2,26,27,35)
InChIKeyBEULBXHRFIOKHB-UHFFFAOYSA-N
XLogP3.32
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate with MolForge

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Related Compounds

[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2387396
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4579397
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[4-[(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2692698
1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 6902914
[4-[(E)-2-cyano-3-(4-morpholin-4-ylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2429951
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
[4-[[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4071747
[4-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 19659454
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 41145124
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 42967732
3-[(2Z)-2-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]hydrazinyl]benzoate
CID 7786687

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 3509809) is [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is COc1cc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is BEULBXHRFIOKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S3/c1-32-21-15-17(4-9-20(21)34-23(29)22-3-2-14-36-22)16-25-27-24(35)26-18-5-7-19(8-6-18)37(30,31)28-10-12-33-13-11-28/h2-9,14-16H,10-13H2,1H3,(H2,26,27,35).
What are the key properties of [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 3509809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).