[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C21H23NO4S — CID 7621400

IUPAC[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C21H23NO4S/c1-13-6-5-7-14(2)22(13)19(23)12-26-21(24)18-10-15-11-25-17-9-4-3-8-16(17)20(15)27-18/h3-4,8-10,13-14H,5-7,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyTUZFOVZSNKBWKY-KBPBESRZSA-N
MW385.49 g/mol
LogP4.25
Rot. Bonds3

About [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7621400) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7621400
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C21H23NO4S/c1-13-6-5-7-14(2)22(13)19(23)12-26-21(24)18-10-15-11-25-17-9-4-3-8-16(17)20(15)27-18/h3-4,8-10,13-14H,5-7,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyTUZFOVZSNKBWKY-KBPBESRZSA-N
XLogP4.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate with MolForge

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Related Compounds

[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621393
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104061
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18273200
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253191
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 41188116
[2-(4-acetamidoanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512837
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253168
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 41228103
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620164
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512773
[(1R)-2-oxocyclopentyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7621467

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7621400) is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is TUZFOVZSNKBWKY-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-13-6-5-7-14(2)22(13)19(23)12-26-21(24)18-10-15-11-25-17-9-4-3-8-16(17)20(15)27-18/h3-4,8-10,13-14H,5-7,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7621400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).