2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid

C14H17NO3S2 — CID 81269373

IUPAC2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cc3c(s2)CCSC3)C1
InChIInChI=1S/C14H17NO3S2/c16-13(17)5-9-1-3-15(7-9)14(18)12-6-10-8-19-4-2-11(10)20-12/h6,9H,1-5,7-8H2,(H,16,17)
InChIKeyPRTPGFARAWHSCE-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.47
Rot. Bonds3

About 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid

2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid (PubChem CID 81269373) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid
PubChem CID81269373
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2cc3c(s2)CCSC3)C1
InChIInChI=1S/C14H17NO3S2/c16-13(17)5-9-1-3-15(7-9)14(18)12-6-10-8-19-4-2-11(10)20-12/h6,9H,1-5,7-8H2,(H,16,17)
InChIKeyPRTPGFARAWHSCE-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 113282290
[(3R)-3-aminopiperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 102983548
[3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261792
(3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261701
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)piperidine-4-carbonitrile
CID 80709755
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261401
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81262008
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 81261126
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114801244
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81268002
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
[(3R)-3-aminopyrrolidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 119410327

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid (CID 81269373) is 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2cc3c(s2)CCSC3)C1.
What is the InChIKey of 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is PRTPGFARAWHSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c16-13(17)5-9-1-3-15(7-9)14(18)12-6-10-8-19-4-2-11(10)20-12/h6,9H,1-5,7-8H2,(H,16,17).
What are the key properties of 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid?
2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 311.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 81269373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).