3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate

C11H16N2O3S — CID 71987902

IUPAC3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate
SMILESCCc1ccsc1C(=O)OCCCNC(N)=O
InChIInChI=1S/C11H16N2O3S/c1-2-8-4-7-17-9(8)10(14)16-6-3-5-13-11(12)15/h4,7H,2-3,5-6H2,1H3,(H3,12,13,15)
InChIKeyMNEIVXPJHQVHOY-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.53
Rot. Bonds6

About 3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate

3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate (PubChem CID 71987902) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate
PubChem CID71987902
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate
SMILESCCc1ccsc1C(=O)OCCCNC(N)=O
InChIInChI=1S/C11H16N2O3S/c1-2-8-4-7-17-9(8)10(14)16-6-3-5-13-11(12)15/h4,7H,2-3,5-6H2,1H3,(H3,12,13,15)
InChIKeyMNEIVXPJHQVHOY-UHFFFAOYSA-N
XLogP1.53
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate?
The IUPAC name of 3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate (CID 71987902) is 3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate.
What is the SMILES notation for 3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate?
The canonical SMILES for 3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate is CCc1ccsc1C(=O)OCCCNC(N)=O.
What is the InChIKey of 3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate?
The InChIKey is MNEIVXPJHQVHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-8-4-7-17-9(8)10(14)16-6-3-5-13-11(12)15/h4,7H,2-3,5-6H2,1H3,(H3,12,13,15).
What are the key properties of 3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate?
3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate has a molecular weight of 256.33 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)propyl 3-ethylthiophene-2-carboxylate is sourced from PubChem (CID 71987902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).