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

C21H20N2O4S — CID 7253169

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)CCCCC1
InChIInChI=1S/C21H20N2O4S/c22-13-21(8-4-1-5-9-21)23-18(24)12-27-20(25)17-10-14-11-26-16-7-3-2-6-15(16)19(14)28-17/h2-3,6-7,10H,1,4-5,8-9,11-12H2,(H,23,24)
InChIKeyWRZUGYDWABEFOI-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.81
Rot. Bonds4

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

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7253169) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7253169
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)CCCCC1
InChIInChI=1S/C21H20N2O4S/c22-13-21(8-4-1-5-9-21)23-18(24)12-27-20(25)17-10-14-11-26-16-7-3-2-6-15(16)19(14)28-17/h2-3,6-7,10H,1,4-5,8-9,11-12H2,(H,23,24)
InChIKeyWRZUGYDWABEFOI-UHFFFAOYSA-N
XLogP3.81
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620878
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621427
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512740
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253168
[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 41228226
[2-(4-fluoroanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253215
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620164
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512738
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620154
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253197

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7253169) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is N#CC1(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is WRZUGYDWABEFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c22-13-21(8-4-1-5-9-21)23-18(24)12-27-20(25)17-10-14-11-26-16-7-3-2-6-15(16)19(14)28-17/h2-3,6-7,10H,1,4-5,8-9,11-12H2,(H,23,24).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7253169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).