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

C20H17N3O4S — CID 41228226

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C20H17N3O4S/c21-7-3-9-23(10-4-8-22)18(24)13-27-20(25)17-11-14-12-26-16-6-2-1-5-15(16)19(14)28-17/h1-2,5-6,11H,3-4,9-10,12-13H2
InChIKeyNDVBYJGVPZCNQJ-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.12
Rot. Bonds7

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

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 41228226) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID41228226
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C20H17N3O4S/c21-7-3-9-23(10-4-8-22)18(24)13-27-20(25)17-11-14-12-26-16-6-2-1-5-15(16)19(14)28-17/h1-2,5-6,11H,3-4,9-10,12-13H2
InChIKeyNDVBYJGVPZCNQJ-UHFFFAOYSA-N
XLogP3.12
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 41228226) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is N#CCCN(CCC#N)C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is NDVBYJGVPZCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c21-7-3-9-23(10-4-8-22)18(24)13-27-20(25)17-11-14-12-26-16-6-2-1-5-15(16)19(14)28-17/h1-2,5-6,11H,3-4,9-10,12-13H2.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 41228226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).