methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate

C17H14ClFN2O3S — CID 123588478

IUPACmethyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate
SMILESCC=Cc1c(C=S)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC
InChIInChI=1S/C17H14ClFN2O3S/c1-4-5-9-12(8-25)20-16(21-14(9)17(22)24-3)10-6-7-11(18)15(23-2)13(10)19/h4-8H,1-3H3
InChIKeyYSOUBYHNEKWHJK-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.11
Rot. Bonds5

About methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate

methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate (PubChem CID 123588478) has the molecular formula C17H14ClFN2O3S and a molecular weight of 380.83 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate
PubChem CID123588478
Molecular FormulaC17H14ClFN2O3S
Molecular Weight380.83 g/mol
Exact Mass380.04
IUPAC Namemethyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate
SMILESCC=Cc1c(C=S)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC
InChIInChI=1S/C17H14ClFN2O3S/c1-4-5-9-12(8-25)20-16(21-14(9)17(22)24-3)10-6-7-11(18)15(23-2)13(10)19/h4-8H,1-3H3
InChIKeyYSOUBYHNEKWHJK-UHFFFAOYSA-N
XLogP4.11
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate (CID 123588478) is methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate is CC=Cc1c(C=S)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate?
The InChIKey is YSOUBYHNEKWHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3S/c1-4-5-9-12(8-25)20-16(21-14(9)17(22)24-3)10-6-7-11(18)15(23-2)13(10)19/h4-8H,1-3H3.
What are the key properties of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate?
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate is sourced from PubChem (CID 123588478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).