methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate

C23H25N3O3S3 — CID 2205118

IUPACmethyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)NNC(=O)c2csc(C)c2-c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C23H25N3O3S3/c1-6-16-13(3)32-21(19(16)22(28)29-5)24-23(30)26-25-20(27)17-11-31-14(4)18(17)15-9-7-12(2)8-10-15/h7-11H,6H2,1-5H3,(H,25,27)(H2,24,26,30)
InChIKeyYIDSARDJXIWKPO-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.38
Rot. Bonds5

About methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate

methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2205118) has the molecular formula C23H25N3O3S3 and a molecular weight of 487.67 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
PubChem CID2205118
Molecular FormulaC23H25N3O3S3
Molecular Weight487.67 g/mol
Exact Mass487.11
IUPAC Namemethyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)NNC(=O)c2csc(C)c2-c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C23H25N3O3S3/c1-6-16-13(3)32-21(19(16)22(28)29-5)24-23(30)26-25-20(27)17-11-31-14(4)18(17)15-9-7-12(2)8-10-15/h7-11H,6H2,1-5H3,(H,25,27)(H2,24,26,30)
InChIKeyYIDSARDJXIWKPO-UHFFFAOYSA-N
XLogP5.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 4509907
methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19686307
methyl 4-ethyl-2-[[2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 17307561
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19687045
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19678504
methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 17298763
methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
CID 4632647
methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17383562
methyl 4-ethyl-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 972224
methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 5186933
methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate
CID 17178663
methyl 4-ethyl-5-methyl-2-[(4-methylphenyl)sulfonylamino]thiophene-3-carboxylate
CID 71654905

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate (CID 2205118) is methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate is CCc1c(C)sc(NC(=S)NNC(=O)c2csc(C)c2-c2ccc(C)cc2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is YIDSARDJXIWKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S3/c1-6-16-13(3)32-21(19(16)22(28)29-5)24-23(30)26-25-20(27)17-11-31-14(4)18(17)15-9-7-12(2)8-10-15/h7-11H,6H2,1-5H3,(H,25,27)(H2,24,26,30).
What are the key properties of methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 487.67 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2205118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).