[3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C22H19F2NO4S — CID 68796973

IUPAC[3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCCCC(=O)N(Cc1ccc(F)cc1F)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C22H19F2NO4S/c1-2-6-20(26)25(13-15-9-10-16(23)11-17(15)24)18-12-19(14-7-4-3-5-8-14)30-21(18)29-22(27)28/h3-5,7-12H,2,6,13H2,1H3,(H,27,28)
InChIKeyGAWLZHZPKBSWAU-UHFFFAOYSA-N
MW431.46 g/mol
LogP6.08
Rot. Bonds7

About [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68796973) has the molecular formula C22H19F2NO4S and a molecular weight of 431.46 g/mol. Its IUPAC name is [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68796973
Molecular FormulaC22H19F2NO4S
Molecular Weight431.46 g/mol
Exact Mass431.10
IUPAC Name[3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCCCC(=O)N(Cc1ccc(F)cc1F)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C22H19F2NO4S/c1-2-6-20(26)25(13-15-9-10-16(23)11-17(15)24)18-12-19(14-7-4-3-5-8-14)30-21(18)29-22(27)28/h3-5,7-12H,2,6,13H2,1H3,(H,27,28)
InChIKeyGAWLZHZPKBSWAU-UHFFFAOYSA-N
XLogP6.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68796973) is [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is CCCC(=O)N(Cc1ccc(F)cc1F)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is GAWLZHZPKBSWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4S/c1-2-6-20(26)25(13-15-9-10-16(23)11-17(15)24)18-12-19(14-7-4-3-5-8-14)30-21(18)29-22(27)28/h3-5,7-12H,2,6,13H2,1H3,(H,27,28).
What are the key properties of [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 431.46 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).