ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate

C12H14ClNO4S — CID 106686228

IUPACethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1ccoc1Cl
InChIInChI=1S/C12H14ClNO4S/c1-2-17-12(16)9-7-19-6-4-14(9)11(15)8-3-5-18-10(8)13/h3,5,9H,2,4,6-7H2,1H3
InChIKeyBTTZVRGXVOFYSF-UHFFFAOYSA-N
MW303.77 g/mol
LogP2.05
Rot. Bonds3

About ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate

ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate (PubChem CID 106686228) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate
PubChem CID106686228
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Nameethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1ccoc1Cl
InChIInChI=1S/C12H14ClNO4S/c1-2-17-12(16)9-7-19-6-4-14(9)11(15)8-3-5-18-10(8)13/h3,5,9H,2,4,6-7H2,1H3
InChIKeyBTTZVRGXVOFYSF-UHFFFAOYSA-N
XLogP2.05
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate
CID 60716375
ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146581
ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 61111666
ethyl 4-(2-amino-6-chlorobenzoyl)thiomorpholine-3-carboxylate
CID 63658424
ethyl 4-(5-bromo-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 60718033
ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 42936046
ethyl 4-(4-amino-5-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 61113750
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-[(4-chlorophenyl)carbamoyl]thiomorpholine-3-carboxylate
CID 23343409
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-(2-aminocyclohexanecarbonyl)thiomorpholine-3-carboxylate
CID 64824562
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146577

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate (CID 106686228) is ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)c1ccoc1Cl.
What is the InChIKey of ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate?
The InChIKey is BTTZVRGXVOFYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-2-17-12(16)9-7-19-6-4-14(9)11(15)8-3-5-18-10(8)13/h3,5,9H,2,4,6-7H2,1H3.
What are the key properties of ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate?
ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate has a molecular weight of 303.77 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 106686228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).