[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C16H13FN2O4S — CID 2537595

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C16H13FN2O4S/c17-11-3-1-2-10(8-11)4-5-14(21)23-9-13(20)19-16-12(15(18)22)6-7-24-16/h1-8H,9H2,(H2,18,22)(H,19,20)/b5-4+
InChIKeyDMAOVMDIOCQIEC-SNAWJCMRSA-N
MW348.36 g/mol
LogP2.18
Rot. Bonds6

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 2537595) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID2537595
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C16H13FN2O4S/c17-11-3-1-2-10(8-11)4-5-14(21)23-9-13(20)19-16-12(15(18)22)6-7-24-16/h1-8H,9H2,(H2,18,22)(H,19,20)/b5-4+
InChIKeyDMAOVMDIOCQIEC-SNAWJCMRSA-N
XLogP2.18
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.18
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-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 2537595) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is NC(=O)c1ccsc1NC(=O)COC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is DMAOVMDIOCQIEC-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c17-11-3-1-2-10(8-11)4-5-14(21)23-9-13(20)19-16-12(15(18)22)6-7-24-16/h1-8H,9H2,(H2,18,22)(H,19,20)/b5-4+.
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 348.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2537595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).