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

C14H17NO3S2 — CID 124695421

IUPAC(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)[C@H]2SCCc3sccc32)C1
InChIInChI=1S/C14H17NO3S2/c1-14(13(17)18)4-5-15(8-14)12(16)11-9-2-6-19-10(9)3-7-20-11/h2,6,11H,3-5,7-8H2,1H3,(H,17,18)/t11-,14-/m0/s1
InChIKeyDZOZZZKQWPSFSM-FZMZJTMJSA-N
MW311.43 g/mol
LogP2.40
Rot. Bonds2

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

(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124695421) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124695421
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)[C@H]2SCCc3sccc32)C1
InChIInChI=1S/C14H17NO3S2/c1-14(13(17)18)4-5-15(8-14)12(16)11-9-2-6-19-10(9)3-7-20-11/h2,6,11H,3-5,7-8H2,1H3,(H,17,18)/t11-,14-/m0/s1
InChIKeyDZOZZZKQWPSFSM-FZMZJTMJSA-N
XLogP2.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124695421) is (3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)[C@H]2SCCc3sccc32)C1.
What is the InChIKey of (3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DZOZZZKQWPSFSM-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-14(13(17)18)4-5-15(8-14)12(16)11-9-2-6-19-10(9)3-7-20-11/h2,6,11H,3-5,7-8H2,1H3,(H,17,18)/t11-,14-/m0/s1.
What are the key properties of (3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 311.43 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).