[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C20H21N3O5S2 — CID 2365329

IUPAC[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIInChI=1S/C20H21N3O5S2/c1-22-30(26,27)14-7-5-6-13(10-14)20(25)28-12-18(24)23-19-16(11-21)15-8-3-2-4-9-17(15)29-19/h5-7,10,22H,2-4,8-9,12H2,1H3,(H,23,24)
InChIKeyQCRWRTAVWHURPO-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.59
Rot. Bonds6

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2365329) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2365329
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIInChI=1S/C20H21N3O5S2/c1-22-30(26,27)14-7-5-6-13(10-14)20(25)28-12-18(24)23-19-16(11-21)15-8-3-2-4-9-17(15)29-19/h5-7,10,22H,2-4,8-9,12H2,1H3,(H,23,24)
InChIKeyQCRWRTAVWHURPO-UHFFFAOYSA-N
XLogP2.59
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2365329) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1.
What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is QCRWRTAVWHURPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-22-30(26,27)14-7-5-6-13(10-14)20(25)28-12-18(24)23-19-16(11-21)15-8-3-2-4-9-17(15)29-19/h5-7,10,22H,2-4,8-9,12H2,1H3,(H,23,24).
What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 447.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2365329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).