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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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).