[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

C21H23NO4S — CID 7253191

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)C1
InChIInChI=1S/C21H23NO4S/c1-13-7-14(2)10-22(9-13)19(23)12-26-21(24)18-8-15-11-25-17-6-4-3-5-16(17)20(15)27-18/h3-6,8,13-14H,7,9-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyKIXKJGCLVRDKGR-KBPBESRZSA-N
MW385.49 g/mol
LogP3.97
Rot. Bonds3

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 7253191) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID7253191
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)C1
InChIInChI=1S/C21H23NO4S/c1-13-7-14(2)10-22(9-13)19(23)12-26-21(24)18-8-15-11-25-17-6-4-3-5-16(17)20(15)27-18/h3-6,8,13-14H,7,9-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyKIXKJGCLVRDKGR-KBPBESRZSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 7253191) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is KIXKJGCLVRDKGR-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-13-7-14(2)10-22(9-13)19(23)12-26-21(24)18-8-15-11-25-17-6-4-3-5-16(17)20(15)27-18/h3-6,8,13-14H,7,9-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 7253191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).