methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate

C21H22FNO2S — CID 118897573

IUPACmethyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(C2CC2)c(-c2ccc(F)cc2)cc1N1CCSCC1
InChIInChI=1S/C21H22FNO2S/c1-25-21(24)19-12-17(14-2-3-14)18(15-4-6-16(22)7-5-15)13-20(19)23-8-10-26-11-9-23/h4-7,12-14H,2-3,8-11H2,1H3
InChIKeyNNXNKMPKPMSYBK-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.71
Rot. Bonds4

About methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate

methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate (PubChem CID 118897573) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
PubChem CID118897573
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Namemethyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(C2CC2)c(-c2ccc(F)cc2)cc1N1CCSCC1
InChIInChI=1S/C21H22FNO2S/c1-25-21(24)19-12-17(14-2-3-14)18(15-4-6-16(22)7-5-15)13-20(19)23-8-10-26-11-9-23/h4-7,12-14H,2-3,8-11H2,1H3
InChIKeyNNXNKMPKPMSYBK-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Methyl 4'-amino-4''-(4-methylpiperidin-1-yl)-3-trifluoromethyl-[1,1':3',1''-terphenyl]-5'-carboxylate
CID 66605237
Methyl 4-[[7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]benzoate
CID 68216100
Methyl 2-[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]-5-methylbenzoate
CID 69259879
dimethyl 4-(3-acetylsulfanyl-3-phenylpropyl)-5-(2-methyl-4H-pyridin-1-yl)-2-(trifluoromethyl)benzene-1,3-dicarboxylate
CID 88639763
Methyl 2-bromo-4'-fluoro-5-(thiomorpholin-4-yl)biphenyl-4-carboxylate
CID 118897566
Methyl 2-cyclopropyl-4'-fluoro-5-(morpholin-4-yl)biphenyl-4-carboxylate
CID 118897709
2-Cyclopropyl-4'-fluoro-5-(thiomorpholin-4-yl)biphenyl-4-carbaldehyde
CID 118897907
Methyl 4'-fluoro-3-(thiomorpholin-4-yl)biphenyl-4-carboxylate
CID 118898011
methyl 4-[[N-ethylsulfonyl-3-(1-methylpiperidin-4-yl)anilino]methyl]-3-fluorobenzoate
CID 126541121
Methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate
CID 141382270

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
The IUPAC name of methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate (CID 118897573) is methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate is COC(=O)c1cc(C2CC2)c(-c2ccc(F)cc2)cc1N1CCSCC1.
What is the InChIKey of methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
The InChIKey is NNXNKMPKPMSYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S/c1-25-21(24)19-12-17(14-2-3-14)18(15-4-6-16(22)7-5-15)13-20(19)23-8-10-26-11-9-23/h4-7,12-14H,2-3,8-11H2,1H3.
What are the key properties of methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate?
methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate has a molecular weight of 371.48 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate is sourced from PubChem (CID 118897573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).