(2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid

C13H15NO3S2 — CID 124703037

IUPAC(2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)[C@H]1SCCc2sccc21
InChIInChI=1S/C13H15NO3S2/c15-12(14-5-1-2-9(14)13(16)17)11-8-3-6-18-10(8)4-7-19-11/h3,6,9,11H,1-2,4-5,7H2,(H,16,17)/t9-,11+/m1/s1
InChIKeyHACLOTFEMSMMON-KOLCDFICSA-N
MW297.40 g/mol
LogP2.15
Rot. Bonds2

About (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 124703037) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID124703037
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name(2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)[C@H]1SCCc2sccc21
InChIInChI=1S/C13H15NO3S2/c15-12(14-5-1-2-9(14)13(16)17)11-8-3-6-18-10(8)4-7-19-11/h3,6,9,11H,1-2,4-5,7H2,(H,16,17)/t9-,11+/m1/s1
InChIKeyHACLOTFEMSMMON-KOLCDFICSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 97093031
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)pyrrolidine-3-carboxamide
CID 71926335
3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride
CID 119638907
(2R)-1-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119914171
1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909062
(2R)-1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80594021
1-(thiane-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 80594408
4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid
CID 119171053
1-[5-(2-carboxypyrrolidine-1-carbonyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22717277
4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid
CID 119168889
(2R)-1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 106892375
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 81117693

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 124703037) is (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)[C@H]1SCCc2sccc21.
What is the InChIKey of (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HACLOTFEMSMMON-KOLCDFICSA-N. The full InChI is InChI=1S/C13H15NO3S2/c15-12(14-5-1-2-9(14)13(16)17)11-8-3-6-18-10(8)4-7-19-11/h3,6,9,11H,1-2,4-5,7H2,(H,16,17)/t9-,11+/m1/s1.
What are the key properties of (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124703037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).