diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate

C26H26N2O6S2 — CID 17314533

IUPACdiethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C26H26N2O6S2/c1-4-32-24(30)20-16(3)21(25(31)33-5-2)36-23(20)28-26(35)27-22(29)18-12-9-13-19(14-18)34-15-17-10-7-6-8-11-17/h6-14H,4-5,15H2,1-3H3,(H2,27,28,29,35)
InChIKeyAKGCWDRCMRWDAQ-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.12
Rot. Bonds9

About diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate (PubChem CID 17314533) has the molecular formula C26H26N2O6S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
PubChem CID17314533
Molecular FormulaC26H26N2O6S2
Molecular Weight526.64 g/mol
Exact Mass526.12
IUPAC Namediethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C26H26N2O6S2/c1-4-32-24(30)20-16(3)21(25(31)33-5-2)36-23(20)28-26(35)27-22(29)18-12-9-13-19(14-18)34-15-17-10-7-6-8-11-17/h6-14H,4-5,15H2,1-3H3,(H2,27,28,29,35)
InChIKeyAKGCWDRCMRWDAQ-UHFFFAOYSA-N
XLogP5.12
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134627
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2293345
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
ethyl 5-(benzylcarbamoyl)-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17065063
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
diethyl 5-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 21212606
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 4955273
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17316029

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate (CID 17314533) is diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The InChIKey is AKGCWDRCMRWDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S2/c1-4-32-24(30)20-16(3)21(25(31)33-5-2)36-23(20)28-26(35)27-22(29)18-12-9-13-19(14-18)34-15-17-10-7-6-8-11-17/h6-14H,4-5,15H2,1-3H3,(H2,27,28,29,35).
What are the key properties of diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate has a molecular weight of 526.64 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 17314533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).