ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate

C16H16ClNO3S2 — CID 42936046

IUPACethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H16ClNO3S2/c1-2-21-16(20)11-9-22-8-7-18(11)15(19)14-13(17)10-5-3-4-6-12(10)23-14/h3-6,11H,2,7-9H2,1H3
InChIKeyQVIUMKANGPBINF-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.68
Rot. Bonds3

About ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate

ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate (PubChem CID 42936046) has the molecular formula C16H16ClNO3S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
PubChem CID42936046
Molecular FormulaC16H16ClNO3S2
Molecular Weight369.90 g/mol
Exact Mass369.03
IUPAC Nameethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H16ClNO3S2/c1-2-21-16(20)11-9-22-8-7-18(11)15(19)14-13(17)10-5-3-4-6-12(10)23-14/h3-6,11H,2,7-9H2,1H3
InChIKeyQVIUMKANGPBINF-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
ethyl 4-(2-amino-6-chlorobenzoyl)thiomorpholine-3-carboxylate
CID 63658424
ethyl 4-(2-chlorofuran-3-carbonyl)thiomorpholine-3-carboxylate
CID 106686228
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143585
ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate
CID 60716375
ethyl 4-(4-amino-5-methylthiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 61113750
ethyl 4-[(4-chlorophenyl)carbamoyl]thiomorpholine-3-carboxylate
CID 23343409
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
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-[4-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146577

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate (CID 42936046) is ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate?
The InChIKey is QVIUMKANGPBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S2/c1-2-21-16(20)11-9-22-8-7-18(11)15(19)14-13(17)10-5-3-4-6-12(10)23-14/h3-6,11H,2,7-9H2,1H3.
What are the key properties of ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate?
ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate has a molecular weight of 369.90 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 42936046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).