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

C22H25N3O3S2 — CID 45201806

IUPACmethyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCC(C)C3)ccc2c1NC(=O)c1ccc(C)s1
InChIInChI=1S/C22H25N3O3S2/c1-13-5-4-10-25(11-13)12-15-7-8-16-18(19(22(27)28-3)30-21(16)23-15)24-20(26)17-9-6-14(2)29-17/h6-9,13H,4-5,10-12H2,1-3H3,(H,24,26)
InChIKeyKONNWOXJAFWQSU-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.94
Rot. Bonds5

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

methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45201806) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45201806
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Namemethyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCCC(C)C3)ccc2c1NC(=O)c1ccc(C)s1
InChIInChI=1S/C22H25N3O3S2/c1-13-5-4-10-25(11-13)12-15-7-8-16-18(19(22(27)28-3)30-21(16)23-15)24-20(26)17-9-6-14(2)29-17/h6-9,13H,4-5,10-12H2,1-3H3,(H,24,26)
InChIKeyKONNWOXJAFWQSU-UHFFFAOYSA-N
XLogP4.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 45201806) is methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCCC(C)C3)ccc2c1NC(=O)c1ccc(C)s1.
What is the InChIKey of methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is KONNWOXJAFWQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-13-5-4-10-25(11-13)12-15-7-8-16-18(19(22(27)28-3)30-21(16)23-15)24-20(26)17-9-6-14(2)29-17/h6-9,13H,4-5,10-12H2,1-3H3,(H,24,26).
What are the key properties of methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-methylpiperidin-1-yl)methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45201806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).