N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C19H16ClN3O3S — CID 135408428

IUPACN-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1
InChIInChI=1S/C19H16ClN3O3S/c1-12-9-17(24)23-19(21-12)27-11-18(25)22-15-10-13(20)7-8-16(15)26-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyKROPIDGCKMSLKK-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.25
Rot. Bonds6

About N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135408428) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135408428
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC NameN-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1
InChIInChI=1S/C19H16ClN3O3S/c1-12-9-17(24)23-19(21-12)27-11-18(25)22-15-10-13(20)7-8-16(15)26-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyKROPIDGCKMSLKK-UHFFFAOYSA-N
XLogP4.25
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-chlorophenoxy)phenyl]-2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135410963
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2049752
3-(4-Chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)-1-(2-ethoxyphenyl)urea
CID 2345404
3-(4-Chlorophenyl)-1-(2-ethoxyphenyl)-1-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 4048786
N-(5-chloro-2-methoxyphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4096501
3-(3-Chlorophenyl)-1-(2-ethoxyphenyl)-1-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)urea
CID 5092626
N-(4-ethoxyphenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 5226939
N-(5-chloro-2-phenoxyphenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide;hydrochloride
CID 11948743
2-{[4-hydroxy-1-(2-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 135449179
N-(5-Chloro-2-methoxy-phenyl)-2-[4-hydroxy-6-(toluene-4-sulfonylamino)-pyrimidin-2-ylsulfanyl]-acetamide
CID 135485207
N-butyl-2-{[3-(5-chloro-2-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}acetamide
CID 135519493
3-(5-Chloro-2-methoxyphenyl)-2-imino-1,3-thiazolidin-4-one
CID 1374506

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135408428) is N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)n1.
What is the InChIKey of N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is KROPIDGCKMSLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-12-9-17(24)23-19(21-12)27-11-18(25)22-15-10-13(20)7-8-16(15)26-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 401.88 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-phenoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135408428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).