[3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate

C22H17ClFNO4S — CID 68797188

IUPAC[3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESC=CCN(C(=O)Cc1ccc(F)cc1Cl)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C22H17ClFNO4S/c1-2-10-25(20(26)11-15-8-9-16(24)12-17(15)23)18-13-19(14-6-4-3-5-7-14)30-21(18)29-22(27)28/h2-9,12-13H,1,10-11H2,(H,27,28)
InChIKeyPMGLDBHWPIFSAR-UHFFFAOYSA-N
MW445.90 g/mol
LogP6.03
Rot. Bonds7

About [3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68797188) has the molecular formula C22H17ClFNO4S and a molecular weight of 445.90 g/mol. Its IUPAC name is [3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68797188
Molecular FormulaC22H17ClFNO4S
Molecular Weight445.90 g/mol
Exact Mass445.06
IUPAC Name[3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESC=CCN(C(=O)Cc1ccc(F)cc1Cl)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C22H17ClFNO4S/c1-2-10-25(20(26)11-15-8-9-16(24)12-17(15)23)18-13-19(14-6-4-3-5-7-14)30-21(18)29-22(27)28/h2-9,12-13H,1,10-11H2,(H,27,28)
InChIKeyPMGLDBHWPIFSAR-UHFFFAOYSA-N
XLogP6.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68797188) is [3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is C=CCN(C(=O)Cc1ccc(F)cc1Cl)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is PMGLDBHWPIFSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO4S/c1-2-10-25(20(26)11-15-8-9-16(24)12-17(15)23)18-13-19(14-6-4-3-5-7-14)30-21(18)29-22(27)28/h2-9,12-13H,1,10-11H2,(H,27,28).
What are the key properties of [3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 445.90 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68797188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).