3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide

C20H18N4O2S2 — CID 44590722

IUPAC3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)s1
InChIInChI=1S/C20H18N4O2S2/c1-12(2)10-17(25)23-18-6-5-15(28-18)14-7-8-21-20-13(11-22-24(14)20)19(26)16-4-3-9-27-16/h3-9,11-12H,10H2,1-2H3,(H,23,25)
InChIKeyYOMDIOCYGPKEPV-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.73
Rot. Bonds6

About 3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide

3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide (PubChem CID 44590722) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide
PubChem CID44590722
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)s1
InChIInChI=1S/C20H18N4O2S2/c1-12(2)10-17(25)23-18-6-5-15(28-18)14-7-8-21-20-13(11-22-24(14)20)19(26)16-4-3-9-27-16/h3-9,11-12H,10H2,1-2H3,(H,23,25)
InChIKeyYOMDIOCYGPKEPV-UHFFFAOYSA-N
XLogP4.73
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Indiplon
CID 6450813
US10100058, Example 145
CID 134540190
Lorediplon
CID 12004146
N-[(1R,2S)-2-aminocyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 59603842
Mark-IN-4
CID 68776463
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 229
CID 134539886
US10100058, Example 141
CID 134539903
US10100058, Example 105
CID 134540034
US10100058, Example 315
CID 134540047
US10100058, Example 225
CID 134540086

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide (CID 44590722) is 3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide is CC(C)CC(=O)Nc1ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)s1.
What is the InChIKey of 3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide?
The InChIKey is YOMDIOCYGPKEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-12(2)10-17(25)23-18-6-5-15(28-18)14-7-8-21-20-13(11-22-24(14)20)19(26)16-4-3-9-27-16/h3-9,11-12H,10H2,1-2H3,(H,23,25).
What are the key properties of 3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide?
3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide has a molecular weight of 410.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]butanamide is sourced from PubChem (CID 44590722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).