[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate

C16H14Cl2N2O5S — CID 4780391

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C16H14Cl2N2O5S/c1-8(25-12-3-2-9(17)6-11(12)18)16(23)24-7-13(21)20-15-10(14(19)22)4-5-26-15/h2-6,8H,7H2,1H3,(H2,19,22)(H,20,21)
InChIKeyDQUVVVUUTPJJFU-UHFFFAOYSA-N
MW417.27 g/mol
LogP3.10
Rot. Bonds7

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate (PubChem CID 4780391) has the molecular formula C16H14Cl2N2O5S and a molecular weight of 417.27 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
PubChem CID4780391
Molecular FormulaC16H14Cl2N2O5S
Molecular Weight417.27 g/mol
Exact Mass416.00
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C16H14Cl2N2O5S/c1-8(25-12-3-2-9(17)6-11(12)18)16(23)24-7-13(21)20-15-10(14(19)22)4-5-26-15/h2-6,8H,7H2,1H3,(H2,19,22)(H,20,21)
InChIKeyDQUVVVUUTPJJFU-UHFFFAOYSA-N
XLogP3.10
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate (CID 4780391) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate is CC(Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is DQUVVVUUTPJJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O5S/c1-8(25-12-3-2-9(17)6-11(12)18)16(23)24-7-13(21)20-15-10(14(19)22)4-5-26-15/h2-6,8H,7H2,1H3,(H2,19,22)(H,20,21).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 417.27 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 4780391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).