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

C23H19F2NO4S — CID 68796188

IUPAC[3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(F)cc1F)C(=O)C1CCC1
InChIInChI=1S/C23H19F2NO4S/c24-17-10-9-16(18(25)11-17)13-26(21(27)15-7-4-8-15)19-12-20(14-5-2-1-3-6-14)31-22(19)30-23(28)29/h1-3,5-6,9-12,15H,4,7-8,13H2,(H,28,29)
InChIKeyFYIHYUXQKYEQMZ-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.08
Rot. Bonds6

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

[3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68796188) has the molecular formula C23H19F2NO4S and a molecular weight of 443.47 g/mol. Its IUPAC name is [3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68796188
Molecular FormulaC23H19F2NO4S
Molecular Weight443.47 g/mol
Exact Mass443.10
IUPAC Name[3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(F)cc1F)C(=O)C1CCC1
InChIInChI=1S/C23H19F2NO4S/c24-17-10-9-16(18(25)11-17)13-26(21(27)15-7-4-8-15)19-12-20(14-5-2-1-3-6-14)31-22(19)30-23(28)29/h1-3,5-6,9-12,15H,4,7-8,13H2,(H,28,29)
InChIKeyFYIHYUXQKYEQMZ-UHFFFAOYSA-N
XLogP6.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[cyclobutanecarbonyl-[(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-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68796188) is [3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(F)cc1F)C(=O)C1CCC1.
What is the InChIKey of [3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is FYIHYUXQKYEQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO4S/c24-17-10-9-16(18(25)11-17)13-26(21(27)15-7-4-8-15)19-12-20(14-5-2-1-3-6-14)31-22(19)30-23(28)29/h1-3,5-6,9-12,15H,4,7-8,13H2,(H,28,29).
What are the key properties of [3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 443.47 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclobutanecarbonyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).