methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

C23H28N4O3S2 — CID 45250669

IUPACmethyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCN(C(C)C)CC3)ccc2c1NC(=O)c1ccc(C)s1
InChIInChI=1S/C23H28N4O3S2/c1-14(2)27-11-9-26(10-12-27)13-16-6-7-17-19(20(23(29)30-4)32-22(17)24-16)25-21(28)18-8-5-15(3)31-18/h5-8,14H,9-13H2,1-4H3,(H,25,28)
InChIKeyMPGPLEJMSGPKIX-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.23
Rot. Bonds6

About methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45250669) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45250669
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Namemethyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCN(C(C)C)CC3)ccc2c1NC(=O)c1ccc(C)s1
InChIInChI=1S/C23H28N4O3S2/c1-14(2)27-11-9-26(10-12-27)13-16-6-7-17-19(20(23(29)30-4)32-22(17)24-16)25-21(28)18-8-5-15(3)31-18/h5-8,14H,9-13H2,1-4H3,(H,25,28)
InChIKeyMPGPLEJMSGPKIX-UHFFFAOYSA-N
XLogP4.23
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 45250669) is methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCN(C(C)C)CC3)ccc2c1NC(=O)c1ccc(C)s1.
What is the InChIKey of methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is MPGPLEJMSGPKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-14(2)27-11-9-26(10-12-27)13-16-6-7-17-19(20(23(29)30-4)32-22(17)24-16)25-21(28)18-8-5-15(3)31-18/h5-8,14H,9-13H2,1-4H3,(H,25,28).
What are the key properties of methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 472.64 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methylthiophene-2-carbonyl)amino]-6-[(4-propan-2-ylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45250669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).