ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate

C16H17ClN2O3S — CID 5258457

IUPACethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C
InChIInChI=1S/C16H17ClN2O3S/c1-4-22-15(20)13-9(2)10(3)23-14(13)19-16(21)18-12-7-5-6-11(17)8-12/h5-8H,4H2,1-3H3,(H2,18,19,21)
InChIKeyOYXKZDGDAHUXHC-UHFFFAOYSA-N
MW352.84 g/mol
LogP4.84
Rot. Bonds4

About ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 5258457) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID5258457
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Nameethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C
InChIInChI=1S/C16H17ClN2O3S/c1-4-22-15(20)13-9(2)10(3)23-14(13)19-16(21)18-12-7-5-6-11(17)8-12/h5-8H,4H2,1-3H3,(H2,18,19,21)
InChIKeyOYXKZDGDAHUXHC-UHFFFAOYSA-N
XLogP4.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 5258457) is ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OYXKZDGDAHUXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-4-22-15(20)13-9(2)10(3)23-14(13)19-16(21)18-12-7-5-6-11(17)8-12/h5-8H,4H2,1-3H3,(H2,18,19,21).
What are the key properties of ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 352.84 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 5258457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).