3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one

C19H14ClNO4S — CID 18684706

IUPAC3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one
SMILESCOC(=S)Oc1cc(-c2cccnc2)oc(=O)c1-c1ccc(C)cc1Cl
InChIInChI=1S/C19H14ClNO4S/c1-11-5-6-13(14(20)8-11)17-16(25-19(26)23-2)9-15(24-18(17)22)12-4-3-7-21-10-12/h3-10H,1-2H3
InChIKeyZYIOJCAQYXISHF-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.64
Rot. Bonds3

About 3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one

3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one (PubChem CID 18684706) has the molecular formula C19H14ClNO4S and a molecular weight of 387.84 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one
PubChem CID18684706
Molecular FormulaC19H14ClNO4S
Molecular Weight387.84 g/mol
Exact Mass387.03
IUPAC Name3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one
SMILESCOC(=S)Oc1cc(-c2cccnc2)oc(=O)c1-c1ccc(C)cc1Cl
InChIInChI=1S/C19H14ClNO4S/c1-11-5-6-13(14(20)8-11)17-16(25-19(26)23-2)9-15(24-18(17)22)12-4-3-7-21-10-12/h3-10H,1-2H3
InChIKeyZYIOJCAQYXISHF-UHFFFAOYSA-N
XLogP4.64
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one (CID 18684706) is 3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one is COC(=S)Oc1cc(-c2cccnc2)oc(=O)c1-c1ccc(C)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one?
The InChIKey is ZYIOJCAQYXISHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4S/c1-11-5-6-13(14(20)8-11)17-16(25-19(26)23-2)9-15(24-18(17)22)12-4-3-7-21-10-12/h3-10H,1-2H3.
What are the key properties of 3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one?
3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one has a molecular weight of 387.84 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-4-methoxycarbothioyloxy-6-pyridin-3-ylpyran-2-one is sourced from PubChem (CID 18684706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).