[5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate

C20H16N2O5S2 — CID 68798364

IUPAC[5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccccc1S(=O)(=O)Nc1cc(Cc2cccc(C#N)c2)sc1OC(=O)O
InChIInChI=1S/C20H16N2O5S2/c1-13-5-2-3-8-18(13)29(25,26)22-17-11-16(28-19(17)27-20(23)24)10-14-6-4-7-15(9-14)12-21/h2-9,11,22H,10H2,1H3,(H,23,24)
InChIKeyUEAYSTMOIMZWNQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.38
Rot. Bonds6

About [5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate

[5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate (PubChem CID 68798364) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is [5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
PubChem CID68798364
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name[5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
SMILESCc1ccccc1S(=O)(=O)Nc1cc(Cc2cccc(C#N)c2)sc1OC(=O)O
InChIInChI=1S/C20H16N2O5S2/c1-13-5-2-3-8-18(13)29(25,26)22-17-11-16(28-19(17)27-20(23)24)10-14-6-4-7-15(9-14)12-21/h2-9,11,22H,10H2,1H3,(H,23,24)
InChIKeyUEAYSTMOIMZWNQ-UHFFFAOYSA-N
XLogP4.38
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate (CID 68798364) is [5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate is Cc1ccccc1S(=O)(=O)Nc1cc(Cc2cccc(C#N)c2)sc1OC(=O)O.
What is the InChIKey of [5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
The InChIKey is UEAYSTMOIMZWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c1-13-5-2-3-8-18(13)29(25,26)22-17-11-16(28-19(17)27-20(23)24)10-14-6-4-7-15(9-14)12-21/h2-9,11,22H,10H2,1H3,(H,23,24).
What are the key properties of [5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate?
[5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate has a molecular weight of 428.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68798364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).