ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate

C14H16ClFN2O3S — CID 23343397

IUPACethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H16ClFN2O3S/c1-2-21-13(19)12-8-22-6-5-18(12)14(20)17-11-4-3-9(15)7-10(11)16/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,20)
InChIKeyNPCOBPLKQGQSTC-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.99
Rot. Bonds3

About ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate

ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate (PubChem CID 23343397) has the molecular formula C14H16ClFN2O3S and a molecular weight of 346.81 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate
PubChem CID23343397
Molecular FormulaC14H16ClFN2O3S
Molecular Weight346.81 g/mol
Exact Mass346.06
IUPAC Nameethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C14H16ClFN2O3S/c1-2-21-13(19)12-8-22-6-5-18(12)14(20)17-11-4-3-9(15)7-10(11)16/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,20)
InChIKeyNPCOBPLKQGQSTC-UHFFFAOYSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 6-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-5-oxothiomorpholine-3-carboxylate
CID 581637
[2-(4-Chloroanilino)-2-oxoethyl] 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate
CID 2612967
6-[(3,4-Dichloro-phenylcarbamoyl)-methyl]-5-oxo-thiomorpholine-3-carboxylic acid ethyl ester
CID 2936978
Dimethyl 3-[(3,4-dichloroanilino)carbonyl]-1,3-thiazolane-2,4-dicarboxylate
CID 3280147
Dimethyl 3-[(4-chloroanilino)carbonyl]-1,3-thiazolane-2,4-dicarboxylate
CID 3796378
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24687632
Ethyl 2-[(4-chloro-2-fluorophenyl)carbamoylamino]acetate
CID 19865241
Ethyl 2-(4-chloro-2-fluoroanilino)-2-formamidoacetate
CID 57030907
Ethyl 4-chloro-2-fluorophenylaminocarbonylaminoacetate
CID 86743764
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2011914
(S)-methyl 2-(3-(3-chloro-4-fluorophenyl)ureido)-4-(methylthio)butanoate
CID 2031122
Ethyl 3-[(3-fluorophenyl)carbamoyl]-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 3307296

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate (CID 23343397) is ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate?
The InChIKey is NPCOBPLKQGQSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3S/c1-2-21-13(19)12-8-22-6-5-18(12)14(20)17-11-4-3-9(15)7-10(11)16/h3-4,7,12H,2,5-6,8H2,1H3,(H,17,20).
What are the key properties of ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate?
ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-2-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 23343397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).