methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate

C21H19N5O3S — CID 53021915

IUPACmethyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)NCCn1c(-c2ccccc2)nc2cccnc21
InChIInChI=1S/C21H19N5O3S/c1-29-20(27)17-15(9-13-30-17)25-21(28)23-11-12-26-18(14-6-3-2-4-7-14)24-16-8-5-10-22-19(16)26/h2-10,13H,11-12H2,1H3,(H2,23,25,28)
InChIKeyMKPDHMHCVDLONW-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.77
Rot. Bonds6

About methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate

methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate (PubChem CID 53021915) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate
PubChem CID53021915
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Namemethyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)NCCn1c(-c2ccccc2)nc2cccnc21
InChIInChI=1S/C21H19N5O3S/c1-29-20(27)17-15(9-13-30-17)25-21(28)23-11-12-26-18(14-6-3-2-4-7-14)24-16-8-5-10-22-19(16)26/h2-10,13H,11-12H2,1H3,(H2,23,25,28)
InChIKeyMKPDHMHCVDLONW-UHFFFAOYSA-N
XLogP3.77
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate (CID 53021915) is methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)NCCn1c(-c2ccccc2)nc2cccnc21.
What is the InChIKey of methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate?
The InChIKey is MKPDHMHCVDLONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-29-20(27)17-15(9-13-30-17)25-21(28)23-11-12-26-18(14-6-3-2-4-7-14)24-16-8-5-10-22-19(16)26/h2-10,13H,11-12H2,1H3,(H2,23,25,28).
What are the key properties of methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate?
methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 53021915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).