diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C26H26N2O5S2 — CID 5026127

IUPACdiethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C26H26N2O5S2/c1-4-32-24(30)19-16(3)21(25(31)33-5-2)35-23(19)28-26(34)27-22(29)20(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,20H,4-5H2,1-3H3,(H2,27,28,29,34)
InChIKeyQOEYCLZKMWMGHL-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.06
Rot. Bonds8

About diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5026127) has the molecular formula C26H26N2O5S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID5026127
Molecular FormulaC26H26N2O5S2
Molecular Weight510.64 g/mol
Exact Mass510.13
IUPAC Namediethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C26H26N2O5S2/c1-4-32-24(30)19-16(3)21(25(31)33-5-2)35-23(19)28-26(34)27-22(29)20(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,20H,4-5H2,1-3H3,(H2,27,28,29,34)
InChIKeyQOEYCLZKMWMGHL-UHFFFAOYSA-N
XLogP5.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1034138
4-O-ethyl 2-O-methyl 5-[(2-acetyloxy-2-phenylacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2907753
diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19677708
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2293345
diethyl 5-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 21212606
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2200319
diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 17314533

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 5026127) is diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is QOEYCLZKMWMGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S2/c1-4-32-24(30)19-16(3)21(25(31)33-5-2)35-23(19)28-26(34)27-22(29)20(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,20H,4-5H2,1-3H3,(H2,27,28,29,34).
What are the key properties of diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 510.64 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5026127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).