ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate

C10H12N2O4S — CID 2807693

IUPACethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccsc1C(N)=O
InChIInChI=1S/C10H12N2O4S/c1-2-16-8(14)5-7(13)12-6-3-4-17-9(6)10(11)15/h3-4H,2,5H2,1H3,(H2,11,15)(H,12,13)
InChIKeyCEGHYOICLJCRTK-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.74
Rot. Bonds5

About ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate

ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate (PubChem CID 2807693) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate
PubChem CID2807693
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Nameethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccsc1C(N)=O
InChIInChI=1S/C10H12N2O4S/c1-2-16-8(14)5-7(13)12-6-3-4-17-9(6)10(11)15/h3-4H,2,5H2,1H3,(H2,11,15)(H,12,13)
InChIKeyCEGHYOICLJCRTK-UHFFFAOYSA-N
XLogP0.74
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate (CID 2807693) is ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccsc1C(N)=O.
What is the InChIKey of ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate?
The InChIKey is CEGHYOICLJCRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-2-16-8(14)5-7(13)12-6-3-4-17-9(6)10(11)15/h3-4H,2,5H2,1H3,(H2,11,15)(H,12,13).
What are the key properties of ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate?
ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate has a molecular weight of 256.28 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-carbamoylthiophen-3-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 2807693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).