3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one

C21H16ClN3O2S — CID 172991878

IUPAC3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CSc3nccc(-c4ccc(Cl)cc4)n3)cc2c1
InChIInChI=1S/C21H16ClN3O2S/c1-27-17-6-7-18-14(11-17)10-15(20(26)24-18)12-28-21-23-9-8-19(25-21)13-2-4-16(22)5-3-13/h2-11H,12H2,1H3,(H,24,26)
InChIKeyPKMQKQPPHGGUTL-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.94
Rot. Bonds5

About 3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one

3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 172991878) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one
PubChem CID172991878
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CSc3nccc(-c4ccc(Cl)cc4)n3)cc2c1
InChIInChI=1S/C21H16ClN3O2S/c1-27-17-6-7-18-14(11-17)10-15(20(26)24-18)12-28-21-23-9-8-19(25-21)13-2-4-16(22)5-3-13/h2-11H,12H2,1H3,(H,24,26)
InChIKeyPKMQKQPPHGGUTL-UHFFFAOYSA-N
XLogP4.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-3-[(4-naphthalen-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one
CID 175666045
6-methoxy-3-[[3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]phenyl]sulfanylmethyl]-1H-quinolin-2-one
CID 175666037
3-[[4-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one
CID 172676697
2-(4-chlorophenoxy)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 110324899
3-[[(4-chlorophenyl)methylamino]methyl]-6-methoxy-1H-quinolin-2-one
CID 18525193
3-(hydroxymethyl)-6-methoxy-1H-quinolin-2-one
CID 865120
methyl 2-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methylsulfanyl]-1,3-thiazole-4-carboxylate
CID 166390240
2-[(2-chloro-4-fluorophenyl)methyl]-4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
CID 24720346
2-(2-chloropyrimidin-4-yl)-5-methoxy-1H-indole
CID 162717905
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-methylpropanamide
CID 110324860
3-[(4-fluoroanilino)methyl]-6-methoxy-1H-quinolin-2-one
CID 856495
3-[(2-chloroanilino)methyl]-6-methoxy-1H-quinolin-2-one
CID 25318984

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one (CID 172991878) is 3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(CSc3nccc(-c4ccc(Cl)cc4)n3)cc2c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is PKMQKQPPHGGUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-27-17-6-7-18-14(11-17)10-15(20(26)24-18)12-28-21-23-9-8-19(25-21)13-2-4-16(22)5-3-13/h2-11H,12H2,1H3,(H,24,26).
What are the key properties of 3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one?
3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 409.90 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 172991878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).