N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide

C20H18N4O4S — CID 2351921

IUPACN-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nccc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C20H18N4O4S/c1-28-16-8-6-15(7-9-16)23-19(27)13-2-4-14(5-3-13)22-18(26)12-29-20-21-11-10-17(25)24-20/h2-11H,12H2,1H3,(H,22,26)(H,23,27)(H,21,24,25)
InChIKeyVBTSRYJDEYMQFV-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.76
Rot. Bonds7

About N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide

N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 2351921) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID2351921
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nccc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C20H18N4O4S/c1-28-16-8-6-15(7-9-16)23-19(27)13-2-4-14(5-3-13)22-18(26)12-29-20-21-11-10-17(25)24-20/h2-11H,12H2,1H3,(H,22,26)(H,23,27)(H,21,24,25)
InChIKeyVBTSRYJDEYMQFV-UHFFFAOYSA-N
XLogP2.76
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-Benzyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1073879
2-{[5-butyl-1-(3,4-dimethylphenyl)-6-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135398989
2-{[4-hydroxy-6-(4-methoxyphenyl)pyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135419163
3-(4-methoxyphenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one
CID 659793
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-(3-methoxy-phenyl)-acetamide
CID 1071918
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073972
N-[4-(acetylamino)phenyl]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 1272945
3-(4-Methoxyphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
CID 1850249
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2105816
3-[benzyl-(4-methoxyphenyl)sulfamoyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)benzamide
CID 2112990
2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 2276281
2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 2617282

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide (CID 2351921) is N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide is COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nccc(=O)[nH]3)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is VBTSRYJDEYMQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-28-16-8-6-15(7-9-16)23-19(27)13-2-4-14(5-3-13)22-18(26)12-29-20-21-11-10-17(25)24-20/h2-11H,12H2,1H3,(H,22,26)(H,23,27)(H,21,24,25).
What are the key properties of N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide?
N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 410.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 2351921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).