methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate

C21H23N3O3S2 — CID 45207808

IUPACmethyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)C(C)c3cccs3)ccc2c1NC(=O)C1CC1
InChIInChI=1S/C21H23N3O3S2/c1-12(16-5-4-10-28-16)24(2)11-14-8-9-15-17(23-19(25)13-6-7-13)18(21(26)27-3)29-20(15)22-14/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H,23,25)
InChIKeyFNRVHCPXWOJGQS-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.69
Rot. Bonds7

About methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45207808) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45207808
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Namemethyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)C(C)c3cccs3)ccc2c1NC(=O)C1CC1
InChIInChI=1S/C21H23N3O3S2/c1-12(16-5-4-10-28-16)24(2)11-14-8-9-15-17(23-19(25)13-6-7-13)18(21(26)27-3)29-20(15)22-14/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H,23,25)
InChIKeyFNRVHCPXWOJGQS-UHFFFAOYSA-N
XLogP4.69
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 45207808) is methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)C(C)c3cccs3)ccc2c1NC(=O)C1CC1.
What is the InChIKey of methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is FNRVHCPXWOJGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-12(16-5-4-10-28-16)24(2)11-14-8-9-15-17(23-19(25)13-6-7-13)18(21(26)27-3)29-20(15)22-14/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H,23,25).
What are the key properties of methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropanecarbonylamino)-6-[[methyl(1-thiophen-2-ylethyl)amino]methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).