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

C14H17NO3S2 — CID 81268002

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc3c(s2)CCSC3)C1
InChIInChI=1S/C14H17NO3S2/c1-14(13(17)18)3-4-15(8-14)12(16)11-6-9-7-19-5-2-10(9)20-11/h6H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyWZAVIMAEJGICNN-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.47
Rot. Bonds2

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

1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 81268002) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID81268002
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cc3c(s2)CCSC3)C1
InChIInChI=1S/C14H17NO3S2/c1-14(13(17)18)3-4-15(8-14)12(16)11-6-9-7-19-5-2-10(9)20-11/h6H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyWZAVIMAEJGICNN-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-methyl-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146830
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261401
[(3R)-3-aminopyrrolidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 113282290
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)piperidine-4-carbonitrile
CID 80709755
2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 81269373
(3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261701
[(3R)-3-aminopiperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 102983548
(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020288
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl chloride
CID 81260755
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706890
(3R)-1-(4-methoxythiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124596105
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid
CID 81268142

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 81268002) is 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cc3c(s2)CCSC3)C1.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WZAVIMAEJGICNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-14(13(17)18)3-4-15(8-14)12(16)11-6-9-7-19-5-2-10(9)20-11/h6H,2-5,7-8H2,1H3,(H,17,18).
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 311.43 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 81268002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).