tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate

C18H22N2O4S2 — CID 68521240

IUPACtert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCS(=O)c1sc2ncccc2c1C(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O4S2/c1-18(2,3)24-17(22)20-10-6-8-12(20)14(21)13-11-7-5-9-19-15(11)25-16(13)26(4)23/h5,7,9,12H,6,8,10H2,1-4H3
InChIKeyHFVDUZXIPJWAQN-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 68521240) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID68521240
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Nametert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCS(=O)c1sc2ncccc2c1C(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O4S2/c1-18(2,3)24-17(22)20-10-6-8-12(20)14(21)13-11-7-5-9-19-15(11)25-16(13)26(4)23/h5,7,9,12H,6,8,10H2,1-4H3
InChIKeyHFVDUZXIPJWAQN-UHFFFAOYSA-N
XLogP3.62
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate (CID 68521240) is tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate is CS(=O)c1sc2ncccc2c1C(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is HFVDUZXIPJWAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-18(2,3)24-17(22)20-10-6-8-12(20)14(21)13-11-7-5-9-19-15(11)25-16(13)26(4)23/h5,7,9,12H,6,8,10H2,1-4H3.
What are the key properties of tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylsulfinylthieno[2,3-b]pyridine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68521240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).