3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C24H26N4O5S3 — CID 59588441

IUPAC3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCCc3ccc(S(C)(=O)=O)s3)cccn12
InChIInChI=1S/C24H26N4O5S3/c1-3-16(13-29)26-24(31)21-20(15-9-12-34-14-15)27-22-18(5-4-11-28(21)22)23(30)25-10-8-17-6-7-19(35-17)36(2,32)33/h4-7,9,11-12,14,16,29H,3,8,10,13H2,1-2H3,(H,25,30)(H,26,31)/t16-/m0/s1
InChIKeyLRZFWCAWIDXSBO-INIZCTEOSA-N
MW546.70 g/mol
LogP3.00
Rot. Bonds10

About 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588441) has the molecular formula C24H26N4O5S3 and a molecular weight of 546.70 g/mol. Its IUPAC name is 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID59588441
Molecular FormulaC24H26N4O5S3
Molecular Weight546.70 g/mol
Exact Mass546.11
IUPAC Name3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCCc3ccc(S(C)(=O)=O)s3)cccn12
InChIInChI=1S/C24H26N4O5S3/c1-3-16(13-29)26-24(31)21-20(15-9-12-34-14-15)27-22-18(5-4-11-28(21)22)23(30)25-10-8-17-6-7-19(35-17)36(2,32)33/h4-7,9,11-12,14,16,29H,3,8,10,13H2,1-2H3,(H,25,30)(H,26,31)/t16-/m0/s1
InChIKeyLRZFWCAWIDXSBO-INIZCTEOSA-N
XLogP3.00
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588441) is 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCCc3ccc(S(C)(=O)=O)s3)cccn12.
What is the InChIKey of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is LRZFWCAWIDXSBO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N4O5S3/c1-3-16(13-29)26-24(31)21-20(15-9-12-34-14-15)27-22-18(5-4-11-28(21)22)23(30)25-10-8-17-6-7-19(35-17)36(2,32)33/h4-7,9,11-12,14,16,29H,3,8,10,13H2,1-2H3,(H,25,30)(H,26,31)/t16-/m0/s1.
What are the key properties of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 546.70 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-(5-methylsulfonylthiophen-2-yl)ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).