diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate

C18H19ClN2O5S — CID 4564046

IUPACdiethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H19ClN2O5S/c1-4-25-16(22)13-10(3)14(17(23)26-5-2)27-15(13)21-18(24)20-12-8-6-11(19)7-9-12/h6-9H,4-5H2,1-3H3,(H2,20,21,24)
InChIKeyYDXFYWSETISZJF-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.71
Rot. Bonds6

About diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4564046) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4564046
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Namediethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H19ClN2O5S/c1-4-25-16(22)13-10(3)14(17(23)26-5-2)27-15(13)21-18(24)20-12-8-6-11(19)7-9-12/h6-9H,4-5H2,1-3H3,(H2,20,21,24)
InChIKeyYDXFYWSETISZJF-UHFFFAOYSA-N
XLogP4.71
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dichlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19187583
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16520809
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121041096
ethyl 2-[(4-chlorophenyl)carbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19196376

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 4564046) is diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is YDXFYWSETISZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-4-25-16(22)13-10(3)14(17(23)26-5-2)27-15(13)21-18(24)20-12-8-6-11(19)7-9-12/h6-9H,4-5H2,1-3H3,(H2,20,21,24).
What are the key properties of diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 410.88 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4564046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).