[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C22H22N2O4S — CID 7621427

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)C1(C#N)CCCCC1
InChIInChI=1S/C22H22N2O4S/c1-24(22(14-23)9-5-2-6-10-22)19(25)13-28-21(26)18-11-15-12-27-17-8-4-3-7-16(17)20(15)29-18/h3-4,7-8,11H,2,5-6,9-10,12-13H2,1H3
InChIKeyUFHIDONUEBTLTF-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.15
Rot. Bonds4

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7621427) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7621427
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESCN(C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)C1(C#N)CCCCC1
InChIInChI=1S/C22H22N2O4S/c1-24(22(14-23)9-5-2-6-10-22)19(25)13-28-21(26)18-11-15-12-27-17-8-4-3-7-16(17)20(15)29-18/h3-4,7-8,11H,2,5-6,9-10,12-13H2,1H3
InChIKeyUFHIDONUEBTLTF-UHFFFAOYSA-N
XLogP4.15
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7621427) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is CN(C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is UFHIDONUEBTLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-24(22(14-23)9-5-2-6-10-22)19(25)13-28-21(26)18-11-15-12-27-17-8-4-3-7-16(17)20(15)29-18/h3-4,7-8,11H,2,5-6,9-10,12-13H2,1H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7621427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).