2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide

C21H22N4O5S2 — CID 136617180

IUPAC2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc(CC(=O)NCc3cccs3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H22N4O5S2/c1-29-14-5-6-17(30-2)16(10-14)24-20(28)12-32-21-23-13(9-19(27)25-21)8-18(26)22-11-15-4-3-7-31-15/h3-7,9-10H,8,11-12H2,1-2H3,(H,22,26)(H,24,28)(H,23,25,27)
InChIKeyLFNOOCOXWBVKFJ-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.44
Rot. Bonds10

About 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 136617180) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID136617180
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Name2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nc(CC(=O)NCc3cccs3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H22N4O5S2/c1-29-14-5-6-17(30-2)16(10-14)24-20(28)12-32-21-23-13(9-19(27)25-21)8-18(26)22-11-15-4-3-7-31-15/h3-7,9-10H,8,11-12H2,1-2H3,(H,22,26)(H,24,28)(H,23,25,27)
InChIKeyLFNOOCOXWBVKFJ-UHFFFAOYSA-N
XLogP2.44
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)acetamide
CID 136617308
N-(2,5-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686581
2-[2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 136617175
2-[2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 136617204
N-(2,5-dimethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615861
N-benzyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617151
N-(2,5-dimethoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135543404
2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136617240
N-(2,5-dimethoxyphenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925644
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
3-[(2S)-5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 98354961
N-(2,5-dimethoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3592973

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 136617180) is 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(OC)c(NC(=O)CSc2nc(CC(=O)NCc3cccs3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LFNOOCOXWBVKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-29-14-5-6-17(30-2)16(10-14)24-20(28)12-32-21-23-13(9-19(27)25-21)8-18(26)22-11-15-4-3-7-31-15/h3-7,9-10H,8,11-12H2,1-2H3,(H,22,26)(H,24,28)(H,23,25,27).
What are the key properties of 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 474.56 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 136617180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).