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

C20H18N2O4S — CID 7253168

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)C1CC1
InChIInChI=1S/C20H18N2O4S/c1-20(11-21,13-6-7-13)22-17(23)10-26-19(24)16-8-12-9-25-15-5-3-2-4-14(15)18(12)27-16/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyVJCAUOKSIBURBN-FQEVSTJZSA-N
MW382.44 g/mol
LogP3.27
Rot. Bonds5

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

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7253168) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7253168
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@@](C#N)(NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)C1CC1
InChIInChI=1S/C20H18N2O4S/c1-20(11-21,13-6-7-13)22-17(23)10-26-19(24)16-8-12-9-25-15-5-3-2-4-14(15)18(12)27-16/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyVJCAUOKSIBURBN-FQEVSTJZSA-N
XLogP3.27
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619444
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620164
[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253169
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620154
[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-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621393
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621400
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253197
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104061

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7253168) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is C[C@@](C#N)(NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is VJCAUOKSIBURBN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-20(11-21,13-6-7-13)22-17(23)10-26-19(24)16-8-12-9-25-15-5-3-2-4-14(15)18(12)27-16/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,23)/t20-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7253168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).