3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid

C20H17ClFN3O2S — CID 143331524

IUPAC3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(CC)nc(-c2ccc(F)s2)nc1Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C20H17ClFN3O2S/c1-3-5-12-14(4-2)23-19(16-8-9-17(22)28-16)25-18(12)24-15-7-6-11(20(26)27)10-13(15)21/h3,6-10H,1,4-5H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyCNADFPWFQWSTNY-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.73
Rot. Bonds7

About 3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid

3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 143331524) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is 3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
PubChem CID143331524
Molecular FormulaC20H17ClFN3O2S
Molecular Weight417.89 g/mol
Exact Mass417.07
IUPAC Name3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(CC)nc(-c2ccc(F)s2)nc1Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C20H17ClFN3O2S/c1-3-5-12-14(4-2)23-19(16-8-9-17(22)28-16)25-18(12)24-15-7-6-11(20(26)27)10-13(15)21/h3,6-10H,1,4-5H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyCNADFPWFQWSTNY-UHFFFAOYSA-N
XLogP5.73
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58775395
4-[[6-ethyl-5-prop-2-enyl-2-(5-propylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775343
4-[[2-(4-bromothiophen-2-yl)-6-ethyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775418
4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid
CID 58775405
4-[[6-ethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775299
4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775292
4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid
CID 143331820
2-(5-chlorothiophen-2-yl)-5,6-diethyl-N-(2-fluoro-4-methylphenyl)pyrimidin-4-amine
CID 143331698
4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775384
4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid
CID 143331766
2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 161244031
4-[[5,6-diethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid;2-[4-[[6-ethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 159610331

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (CID 143331524) is 3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is C=CCc1c(CC)nc(-c2ccc(F)s2)nc1Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CNADFPWFQWSTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c1-3-5-12-14(4-2)23-19(16-8-9-17(22)28-16)25-18(12)24-15-7-6-11(20(26)27)10-13(15)21/h3,6-10H,1,4-5H2,2H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 417.89 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 143331524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).