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

C21H25N3O3S2 — CID 45488982

IUPACmethyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)CC(C)C)ccc2c1NC(=O)c1ccc(C)s1
InChIInChI=1S/C21H25N3O3S2/c1-12(2)10-24(4)11-14-7-8-15-17(18(21(26)27-5)29-20(15)22-14)23-19(25)16-9-6-13(3)28-16/h6-9,12H,10-11H2,1-5H3,(H,23,25)
InChIKeyBVZZDIDVBBHRIW-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.79
Rot. Bonds7

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

methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45488982) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45488982
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Namemethyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN(C)CC(C)C)ccc2c1NC(=O)c1ccc(C)s1
InChIInChI=1S/C21H25N3O3S2/c1-12(2)10-24(4)11-14-7-8-15-17(18(21(26)27-5)29-20(15)22-14)23-19(25)16-9-6-13(3)28-16/h6-9,12H,10-11H2,1-5H3,(H,23,25)
InChIKeyBVZZDIDVBBHRIW-UHFFFAOYSA-N
XLogP4.79
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 334460
Methyl 3-amino-4,6-dimethylthieno(2,3-b)pyridine-2-carboxylate
CID 753694
3-amino-N-cyclohexyl-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 713424
Ethyl 3-aminothieno[2,3-b]pyridine-2-carboxylate
CID 738459
Ethyl 3-amino-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 690223
[3-Amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone
CID 707716
3-amino-N-(2-fluorophenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 926746
Methyl 3-amino-4-(thiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 949348
Ethyl 3-amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxylate
CID 753891
Methyl 4-({[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]carbonyl}amino)benzoate
CID 1006899
Ethyl 3-amino-2-propylsulfinyl-6-thiophen-2-ylthieno[2,3-b]pyridine-4-carboxylate
CID 118059020
Ethenyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 691782

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 45488982) is methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN(C)CC(C)C)ccc2c1NC(=O)c1ccc(C)s1.
What is the InChIKey of methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is BVZZDIDVBBHRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-12(2)10-24(4)11-14-7-8-15-17(18(21(26)27-5)29-20(15)22-14)23-19(25)16-9-6-13(3)28-16/h6-9,12H,10-11H2,1-5H3,(H,23,25).
What are the key properties of methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[methyl(2-methylpropyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45488982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).