4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid

C14H14ClNO2S2 — CID 82905466

IUPAC4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C14H14ClNO2S2/c15-13-9-3-1-2-4-11(9)20-12(13)7-16-5-6-19-8-10(16)14(17)18/h1-4,10H,5-8H2,(H,17,18)
InChIKeyJUVAFNQYLZJQQR-UHFFFAOYSA-N
MW327.86 g/mol
LogP3.56
Rot. Bonds3

About 4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid

4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905466) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid
PubChem CID82905466
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Name4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1Cc1sc2ccccc2c1Cl
InChIInChI=1S/C14H14ClNO2S2/c15-13-9-3-1-2-4-11(9)20-12(13)7-16-5-6-19-8-10(16)14(17)18/h1-4,10H,5-8H2,(H,17,18)
InChIKeyJUVAFNQYLZJQQR-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
CID 82908778
1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903920
(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143585
N-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]benzamide
CID 33109099
4-[(4-tert-butylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906393
ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 42936046
4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82905294
2-[(3S)-4-[(3-chloro-1-benzothiophen-2-yl)methyl]morpholin-3-yl]ethanol
CID 97083896
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870561
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62053864
4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82909459
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine
CID 55464036

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid (CID 82905466) is 4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1Cc1sc2ccccc2c1Cl.
What is the InChIKey of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid?
The InChIKey is JUVAFNQYLZJQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c15-13-9-3-1-2-4-11(9)20-12(13)7-16-5-6-19-8-10(16)14(17)18/h1-4,10H,5-8H2,(H,17,18).
What are the key properties of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid?
4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid has a molecular weight of 327.86 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).