[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate

C18H17FN2O4S — CID 71899773

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
SMILESCCNC(=O)NC(=O)COC(=O)C=Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H17FN2O4S/c1-2-20-18(24)21-16(22)11-25-17(23)10-8-14-7-9-15(26-14)12-3-5-13(19)6-4-12/h3-10H,2,11H2,1H3,(H2,20,21,22,24)
InChIKeyIHCQEUDJQRLQDC-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.96
Rot. Bonds6

About [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate (PubChem CID 71899773) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
PubChem CID71899773
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
SMILESCCNC(=O)NC(=O)COC(=O)C=Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H17FN2O4S/c1-2-20-18(24)21-16(22)11-25-17(23)10-8-14-7-9-15(26-14)12-3-5-13(19)6-4-12/h3-10H,2,11H2,1H3,(H2,20,21,22,24)
InChIKeyIHCQEUDJQRLQDC-UHFFFAOYSA-N
XLogP2.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate (CID 71899773) is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate is CCNC(=O)NC(=O)COC(=O)C=Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is IHCQEUDJQRLQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-2-20-18(24)21-16(22)11-25-17(23)10-8-14-7-9-15(26-14)12-3-5-13(19)6-4-12/h3-10H,2,11H2,1H3,(H2,20,21,22,24).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 71899773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).