ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate

C22H21ClN2O5S — CID 1226259

IUPACethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H21ClN2O5S/c1-5-29-22(28)17-12(3)18(20(27)24-15-8-6-14(23)7-9-15)31-21(17)25-19(26)16-10-11(2)30-13(16)4/h6-10H,5H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyUBZLWDCOWLRYPA-UHFFFAOYSA-N
MW460.94 g/mol
LogP5.60
Rot. Bonds6

About ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 1226259) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID1226259
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Nameethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H21ClN2O5S/c1-5-29-22(28)17-12(3)18(20(27)24-15-8-6-14(23)7-9-15)31-21(17)25-19(26)16-10-11(2)30-13(16)4/h6-10H,5H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyUBZLWDCOWLRYPA-UHFFFAOYSA-N
XLogP5.60
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate (CID 1226259) is ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(C)oc2C)sc(C(=O)Nc2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is UBZLWDCOWLRYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-5-29-22(28)17-12(3)18(20(27)24-15-8-6-14(23)7-9-15)31-21(17)25-19(26)16-10-11(2)30-13(16)4/h6-10H,5H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 460.94 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1226259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).