N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide

C27H21N5O3S — CID 164627800

IUPACN-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide
SMILESCn1cc(-c2ccn3c(CC(=O)Nc4ccc5c(c4)S(=O)(=O)C=C5)c(-c4ccccc4)nc3c2)cn1
InChIInChI=1S/C27H21N5O3S/c1-31-17-21(16-28-31)20-9-11-32-23(27(30-25(32)13-20)19-5-3-2-4-6-19)15-26(33)29-22-8-7-18-10-12-36(34,35)24(18)14-22/h2-14,16-17H,15H2,1H3,(H,29,33)
InChIKeyWNDRCFQESSBMRF-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.34
Rot. Bonds5

About N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide

N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide (PubChem CID 164627800) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide
PubChem CID164627800
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC NameN-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide
SMILESCn1cc(-c2ccn3c(CC(=O)Nc4ccc5c(c4)S(=O)(=O)C=C5)c(-c4ccccc4)nc3c2)cn1
InChIInChI=1S/C27H21N5O3S/c1-31-17-21(16-28-31)20-9-11-32-23(27(30-25(32)13-20)19-5-3-2-4-6-19)15-26(33)29-22-8-7-18-10-12-36(34,35)24(18)14-22/h2-14,16-17H,15H2,1H3,(H,29,33)
InChIKeyWNDRCFQESSBMRF-UHFFFAOYSA-N
XLogP4.34
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide?
The IUPAC name of N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide (CID 164627800) is N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide?
The canonical SMILES for N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide is Cn1cc(-c2ccn3c(CC(=O)Nc4ccc5c(c4)S(=O)(=O)C=C5)c(-c4ccccc4)nc3c2)cn1.
What is the InChIKey of N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide?
The InChIKey is WNDRCFQESSBMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c1-31-17-21(16-28-31)20-9-11-32-23(27(30-25(32)13-20)19-5-3-2-4-6-19)15-26(33)29-22-8-7-18-10-12-36(34,35)24(18)14-22/h2-14,16-17H,15H2,1H3,(H,29,33).
What are the key properties of N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide?
N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide has a molecular weight of 495.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-1-benzothiophen-6-yl)-2-[7-(1-methylpyrazol-4-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]acetamide is sourced from PubChem (CID 164627800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).