[2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate

C15H9ClFNO5S — CID 87351077

IUPAC[2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate
SMILESC#CCOc1cc(NC(=O)c2sccc2OC(=O)O)c(F)cc1Cl
InChIInChI=1S/C15H9ClFNO5S/c1-2-4-22-12-7-10(9(17)6-8(12)16)18-14(19)13-11(3-5-24-13)23-15(20)21/h1,3,5-7H,4H2,(H,18,19)(H,20,21)
InChIKeyWXEHOFOCIZYYPS-UHFFFAOYSA-N
MW369.76 g/mol
LogP3.86
Rot. Bonds5

About [2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate

[2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate (PubChem CID 87351077) has the molecular formula C15H9ClFNO5S and a molecular weight of 369.76 g/mol. Its IUPAC name is [2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate
PubChem CID87351077
Molecular FormulaC15H9ClFNO5S
Molecular Weight369.76 g/mol
Exact Mass368.99
IUPAC Name[2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate
SMILESC#CCOc1cc(NC(=O)c2sccc2OC(=O)O)c(F)cc1Cl
InChIInChI=1S/C15H9ClFNO5S/c1-2-4-22-12-7-10(9(17)6-8(12)16)18-14(19)13-11(3-5-24-13)23-15(20)21/h1,3,5-7H,4H2,(H,18,19)(H,20,21)
InChIKeyWXEHOFOCIZYYPS-UHFFFAOYSA-N
XLogP3.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate?
The IUPAC name of [2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate (CID 87351077) is [2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate.
What is the SMILES notation for [2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate?
The canonical SMILES for [2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate is C#CCOc1cc(NC(=O)c2sccc2OC(=O)O)c(F)cc1Cl.
What is the InChIKey of [2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate?
The InChIKey is WXEHOFOCIZYYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO5S/c1-2-4-22-12-7-10(9(17)6-8(12)16)18-14(19)13-11(3-5-24-13)23-15(20)21/h1,3,5-7H,4H2,(H,18,19)(H,20,21).
What are the key properties of [2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate?
[2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate has a molecular weight of 369.76 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate is sourced from PubChem (CID 87351077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).