2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C22H22N4O3S2 — CID 46358739

IUPAC2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2cnn3c(SCC(=O)NCc4cccs4)cc(C)nc23)cc1OC
InChIInChI=1S/C22H22N4O3S2/c1-14-9-21(31-13-20(27)23-11-16-5-4-8-30-16)26-22(25-14)17(12-24-26)15-6-7-18(28-2)19(10-15)29-3/h4-10,12H,11,13H2,1-3H3,(H,23,27)
InChIKeyKHVJRKDRDQWTNR-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.19
Rot. Bonds8

About 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 46358739) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID46358739
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2cnn3c(SCC(=O)NCc4cccs4)cc(C)nc23)cc1OC
InChIInChI=1S/C22H22N4O3S2/c1-14-9-21(31-13-20(27)23-11-16-5-4-8-30-16)26-22(25-14)17(12-24-26)15-6-7-18(28-2)19(10-15)29-3/h4-10,12H,11,13H2,1-3H3,(H,23,27)
InChIKeyKHVJRKDRDQWTNR-UHFFFAOYSA-N
XLogP4.19
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50804236
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide
CID 50804531
N-[(2-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804378
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 50804241
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3708224
N-[(3-chlorophenyl)methyl]-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 46358756
N-cyclopentyl-2-[3-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
CID 50804416
3-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255771
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7515667
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 78765703
5-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 5308138
2-(7-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2536154

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 46358739) is 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(-c2cnn3c(SCC(=O)NCc4cccs4)cc(C)nc23)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KHVJRKDRDQWTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-14-9-21(31-13-20(27)23-11-16-5-4-8-30-16)26-22(25-14)17(12-24-26)15-6-7-18(28-2)19(10-15)29-3/h4-10,12H,11,13H2,1-3H3,(H,23,27).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 454.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 46358739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).