methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate

C18H20ClN3O4S2 — CID 3872021

IUPACmethyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=S)N1CCOC(COc2cncc(Cl)c2)C1
InChIInChI=1S/C18H20ClN3O4S2/c1-11-10-28-16(17(23)24-2)15(11)21-18(27)22-3-4-25-14(8-22)9-26-13-5-12(19)6-20-7-13/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,21,27)
InChIKeyCCNNRKOVWZLWBN-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.37
Rot. Bonds5

About methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate

methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate (PubChem CID 3872021) has the molecular formula C18H20ClN3O4S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate
PubChem CID3872021
Molecular FormulaC18H20ClN3O4S2
Molecular Weight441.96 g/mol
Exact Mass441.06
IUPAC Namemethyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=S)N1CCOC(COc2cncc(Cl)c2)C1
InChIInChI=1S/C18H20ClN3O4S2/c1-11-10-28-16(17(23)24-2)15(11)21-18(27)22-3-4-25-14(8-22)9-26-13-5-12(19)6-20-7-13/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,21,27)
InChIKeyCCNNRKOVWZLWBN-UHFFFAOYSA-N
XLogP3.37
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate (CID 3872021) is methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=S)N1CCOC(COc2cncc(Cl)c2)C1.
What is the InChIKey of methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate?
The InChIKey is CCNNRKOVWZLWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S2/c1-11-10-28-16(17(23)24-2)15(11)21-18(27)22-3-4-25-14(8-22)9-26-13-5-12(19)6-20-7-13/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,21,27).
What are the key properties of methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate?
methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate has a molecular weight of 441.96 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 3872021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).