(2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate

C19H17ClN2O5S2 — CID 25386928

IUPAC(2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate
SMILESO=C(OCc1cc2ccccc2nc1Cl)c1sccc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H17ClN2O5S2/c20-18-14(11-13-3-1-2-4-15(13)21-18)12-27-19(23)17-16(5-10-28-17)29(24,25)22-6-8-26-9-7-22/h1-5,10-11H,6-9,12H2
InChIKeyDNKHOBJZESPOME-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.33
Rot. Bonds5

About (2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate

(2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate (PubChem CID 25386928) has the molecular formula C19H17ClN2O5S2 and a molecular weight of 452.94 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate
PubChem CID25386928
Molecular FormulaC19H17ClN2O5S2
Molecular Weight452.94 g/mol
Exact Mass452.03
IUPAC Name(2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate
SMILESO=C(OCc1cc2ccccc2nc1Cl)c1sccc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H17ClN2O5S2/c20-18-14(11-13-3-1-2-4-15(13)21-18)12-27-19(23)17-16(5-10-28-17)29(24,25)22-6-8-26-9-7-22/h1-5,10-11H,6-9,12H2
InChIKeyDNKHOBJZESPOME-UHFFFAOYSA-N
XLogP3.33
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloroquinolin-3-yl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 29352401
(3-methoxyphenyl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate
CID 55456109
2,3,3,3-tetrafluoropropyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate
CID 167889935
3-morpholin-4-ylsulfonylthiophene-2-carbohydrazide
CID 16646041
(3-methyl-1,2-oxazol-5-yl)methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33130674
(2-chloroquinolin-3-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133574
methyl 3-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 122340909
methyl 3-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18209328
3-morpholin-4-ylsulfonyl-N-prop-2-enylthiophene-2-carboxamide
CID 25391714
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9457780
(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate (CID 25386928) is (2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate is O=C(OCc1cc2ccccc2nc1Cl)c1sccc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate?
The InChIKey is DNKHOBJZESPOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S2/c20-18-14(11-13-3-1-2-4-15(13)21-18)12-27-19(23)17-16(5-10-28-17)29(24,25)22-6-8-26-9-7-22/h1-5,10-11H,6-9,12H2.
What are the key properties of (2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate?
(2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 3-morpholin-4-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 25386928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).