methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate

C22H19ClN4O4S — CID 24993606

IUPACmethyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate
SMILESCOC(=O)Nc1ccn2c(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)cnc2c1
InChIInChI=1S/C22H19ClN4O4S/c1-12(14-5-3-4-6-15(14)23)31-17-10-18(32-20(17)21(24)28)16-11-25-19-9-13(7-8-27(16)19)26-22(29)30-2/h3-12H,1-2H3,(H2,24,28)(H,26,29)/t12-/m0/s1
InChIKeyJHELAGWEGBUUTJ-LBPRGKRZSA-N
MW470.94 g/mol
LogP5.13
Rot. Bonds6

About methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate

methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate (PubChem CID 24993606) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate
PubChem CID24993606
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Namemethyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate
SMILESCOC(=O)Nc1ccn2c(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)cnc2c1
InChIInChI=1S/C22H19ClN4O4S/c1-12(14-5-3-4-6-15(14)23)31-17-10-18(32-20(17)21(24)28)16-11-25-19-9-13(7-8-27(16)19)26-22(29)30-2/h3-12H,1-2H3,(H2,24,28)(H,26,29)/t12-/m0/s1
InChIKeyJHELAGWEGBUUTJ-LBPRGKRZSA-N
XLogP5.13
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?
The IUPAC name of methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate (CID 24993606) is methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate.
What is the SMILES notation for methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?
The canonical SMILES for methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate is COC(=O)Nc1ccn2c(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)cnc2c1.
What is the InChIKey of methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?
The InChIKey is JHELAGWEGBUUTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c1-12(14-5-3-4-6-15(14)23)31-17-10-18(32-20(17)21(24)28)16-11-25-19-9-13(7-8-27(16)19)26-22(29)30-2/h3-12H,1-2H3,(H2,24,28)(H,26,29)/t12-/m0/s1.
What are the key properties of methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate?
methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate has a molecular weight of 470.94 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[5-carbamoyl-4-[(1S)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamate is sourced from PubChem (CID 24993606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).