methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C21H20N4O3S3 — CID 45489106

IUPACmethyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)Cc3nccs3)ccc2c1NC(=O)c1ccc(C)s1
InChIInChI=1S/C21H20N4O3S3/c1-12-4-7-15(30-12)19(26)24-17-14-6-5-13(10-25(2)11-16-22-8-9-29-16)23-20(14)31-18(17)21(27)28-3/h4-9H,10-11H2,1-3H3,(H,24,26)
InChIKeyAHGLVNMUWUYWKI-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.79
Rot. Bonds7

About methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45489106) has the molecular formula C21H20N4O3S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45489106
Molecular FormulaC21H20N4O3S3
Molecular Weight472.62 g/mol
Exact Mass472.07
IUPAC Namemethyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)Cc3nccs3)ccc2c1NC(=O)c1ccc(C)s1
InChIInChI=1S/C21H20N4O3S3/c1-12-4-7-15(30-12)19(26)24-17-14-6-5-13(10-25(2)11-16-22-8-9-29-16)23-20(14)31-18(17)21(27)28-3/h4-9H,10-11H2,1-3H3,(H,24,26)
InChIKeyAHGLVNMUWUYWKI-UHFFFAOYSA-N
XLogP4.79
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 45489106) is methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)Cc3nccs3)ccc2c1NC(=O)c1ccc(C)s1.
What is the InChIKey of methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is AHGLVNMUWUYWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S3/c1-12-4-7-15(30-12)19(26)24-17-14-6-5-13(10-25(2)11-16-22-8-9-29-16)23-20(14)31-18(17)21(27)28-3/h4-9H,10-11H2,1-3H3,(H,24,26).
What are the key properties of methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 472.62 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45489106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).