[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C24H23NO4S — CID 68799462

IUPAC[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCc1ccccc1CN(C(=O)C1CCC1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C24H23NO4S/c1-16-8-5-6-11-19(16)15-25(22(26)18-12-7-13-18)20-14-21(17-9-3-2-4-10-17)30-23(20)29-24(27)28/h2-6,8-11,14,18H,7,12-13,15H2,1H3,(H,27,28)
InChIKeyLHCVUHVSKNTKJF-UHFFFAOYSA-N
MW421.52 g/mol
LogP6.11
Rot. Bonds6

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

[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68799462) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68799462
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCc1ccccc1CN(C(=O)C1CCC1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C24H23NO4S/c1-16-8-5-6-11-19(16)15-25(22(26)18-12-7-13-18)20-14-21(17-9-3-2-4-10-17)30-23(20)29-24(27)28/h2-6,8-11,14,18H,7,12-13,15H2,1H3,(H,27,28)
InChIKeyLHCVUHVSKNTKJF-UHFFFAOYSA-N
XLogP6.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68799462) is [3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is Cc1ccccc1CN(C(=O)C1CCC1)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is LHCVUHVSKNTKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-16-8-5-6-11-19(16)15-25(22(26)18-12-7-13-18)20-14-21(17-9-3-2-4-10-17)30-23(20)29-24(27)28/h2-6,8-11,14,18H,7,12-13,15H2,1H3,(H,27,28).
What are the key properties of [3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 421.52 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68799462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).