methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate

C13H15ClN2O3S — CID 82906504

IUPACmethyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C1CSCCN1
InChIInChI=1S/C13H15ClN2O3S/c1-19-13(18)9-3-2-8(14)6-10(9)16-12(17)11-7-20-5-4-15-11/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyWXTAQDWFWCYWNZ-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.77
Rot. Bonds3

About methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate

methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate (PubChem CID 82906504) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate
PubChem CID82906504
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Namemethyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C1CSCCN1
InChIInChI=1S/C13H15ClN2O3S/c1-19-13(18)9-3-2-8(14)6-10(9)16-12(17)11-7-20-5-4-15-11/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,17)
InChIKeyWXTAQDWFWCYWNZ-UHFFFAOYSA-N
XLogP1.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)thiomorpholine-3-carboxamide
CID 82905750
N-(3-bromo-5-chloro-2-methoxyphenyl)thiomorpholine-3-carboxamide
CID 82906740
methyl 5-chloro-2-[[(2R)-pyrrolidine-2-carbonyl]amino]benzoate
CID 66680324
N-(2-chloro-4-methylphenyl)thiomorpholine-3-carboxamide
CID 82906287
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate
CID 43712858
N-(3-methoxy-2,4-dimethylphenyl)thiomorpholine-3-carboxamide
CID 82906498
N-(3,5-dimethoxyphenyl)thiomorpholine-3-carboxamide
CID 82906449
N-(3,4-difluorophenyl)thiomorpholine-3-carboxamide
CID 82906459
methyl 4-chloro-2-[(2-piperidin-4-ylacetyl)amino]benzoate
CID 61028552
N-(2-chloro-5-nitrophenyl)thiomorpholine-3-carboxamide
CID 82909107
N-(5-chloro-2-propoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 54862385

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate?
The IUPAC name of methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate (CID 82906504) is methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate?
The canonical SMILES for methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)C1CSCCN1.
What is the InChIKey of methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate?
The InChIKey is WXTAQDWFWCYWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-19-13(18)9-3-2-8(14)6-10(9)16-12(17)11-7-20-5-4-15-11/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,17).
What are the key properties of methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate?
methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate has a molecular weight of 314.79 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate is sourced from PubChem (CID 82906504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).