methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C22H26N4O4S — CID 45159076

IUPACmethyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NCc3sccc3C)cnc2n1CC1CCCO1
InChIInChI=1S/C22H26N4O4S/c1-13-6-8-31-18(13)11-23-15-9-17-19(25-14(2)27)20(22(28)29-3)26(21(17)24-10-15)12-16-5-4-7-30-16/h6,8-10,16,23H,4-5,7,11-12H2,1-3H3,(H,25,27)
InChIKeyAJLRQZMHRBMWKD-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.94
Rot. Bonds7

About methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159076) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45159076
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Namemethyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NCc3sccc3C)cnc2n1CC1CCCO1
InChIInChI=1S/C22H26N4O4S/c1-13-6-8-31-18(13)11-23-15-9-17-19(25-14(2)27)20(22(28)29-3)26(21(17)24-10-15)12-16-5-4-7-30-16/h6,8-10,16,23H,4-5,7,11-12H2,1-3H3,(H,25,27)
InChIKeyAJLRQZMHRBMWKD-UHFFFAOYSA-N
XLogP3.94
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159076) is methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NCc3sccc3C)cnc2n1CC1CCCO1.
What is the InChIKey of methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is AJLRQZMHRBMWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-13-6-8-31-18(13)11-23-15-9-17-19(25-14(2)27)20(22(28)29-3)26(21(17)24-10-15)12-16-5-4-7-30-16/h6,8-10,16,23H,4-5,7,11-12H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-[(3-methylthiophen-2-yl)methylamino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).