methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate

C19H21N5O3S — CID 53191255

IUPACmethyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCCn1c(C2CCN(C(=O)Nc3ccsc3C(=O)OC)C2)nc2cccnc21
InChIInChI=1S/C19H21N5O3S/c1-3-24-16(21-14-5-4-8-20-17(14)24)12-6-9-23(11-12)19(26)22-13-7-10-28-15(13)18(25)27-2/h4-5,7-8,10,12H,3,6,9,11H2,1-2H3,(H,22,26)
InChIKeyOFCLXWHLLAQMJM-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.32
Rot. Bonds4

About methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 53191255) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID53191255
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Namemethyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCCn1c(C2CCN(C(=O)Nc3ccsc3C(=O)OC)C2)nc2cccnc21
InChIInChI=1S/C19H21N5O3S/c1-3-24-16(21-14-5-4-8-20-17(14)24)12-6-9-23(11-12)19(26)22-13-7-10-28-15(13)18(25)27-2/h4-5,7-8,10,12H,3,6,9,11H2,1-2H3,(H,22,26)
InChIKeyOFCLXWHLLAQMJM-UHFFFAOYSA-N
XLogP3.32
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate (CID 53191255) is methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate is CCn1c(C2CCN(C(=O)Nc3ccsc3C(=O)OC)C2)nc2cccnc21.
What is the InChIKey of methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is OFCLXWHLLAQMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-24-16(21-14-5-4-8-20-17(14)24)12-6-9-23(11-12)19(26)22-13-7-10-28-15(13)18(25)27-2/h4-5,7-8,10,12H,3,6,9,11H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 399.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 53191255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).