(3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C16H18N2O3S — CID 122112165

IUPAC(3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccnc2sc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c(C)c12
InChIInChI=1S/C16H18N2O3S/c1-8-4-5-17-14-12(8)10(3)13(22-14)15(19)18-6-9(2)11(7-18)16(20)21/h4-5,9,11H,6-7H2,1-3H3,(H,20,21)/t9-,11-/m1/s1
InChIKeyWQZOWQZCEFRJTH-MWLCHTKSSA-N
MW318.40 g/mol
LogP2.71
Rot. Bonds2

About (3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112165) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112165
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccnc2sc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c(C)c12
InChIInChI=1S/C16H18N2O3S/c1-8-4-5-17-14-12(8)10(3)13(22-14)15(19)18-6-9(2)11(7-18)16(20)21/h4-5,9,11H,6-7H2,1-3H3,(H,20,21)/t9-,11-/m1/s1
InChIKeyWQZOWQZCEFRJTH-MWLCHTKSSA-N
XLogP2.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 122112165) is (3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is Cc1ccnc2sc(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)c(C)c12.
What is the InChIKey of (3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WQZOWQZCEFRJTH-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-8-4-5-17-14-12(8)10(3)13(22-14)15(19)18-6-9(2)11(7-18)16(20)21/h4-5,9,11H,6-7H2,1-3H3,(H,20,21)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3,4-dimethylthieno[2,3-b]pyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).