4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid

C22H23N3O4S — CID 58775405

IUPAC4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid
SMILESC=CCc1c(CC)nc(-c2csc(OC)c2)nc1Nc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C22H23N3O4S/c1-5-7-15-16(6-2)23-20(14-11-19(29-4)30-12-14)25-21(15)24-17-9-8-13(22(26)27)10-18(17)28-3/h5,8-12H,1,6-7H2,2-4H3,(H,26,27)(H,23,24,25)
InChIKeyRENMTHJXXXLPJF-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.95
Rot. Bonds9

About 4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid

4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid (PubChem CID 58775405) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid
PubChem CID58775405
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid
SMILESC=CCc1c(CC)nc(-c2csc(OC)c2)nc1Nc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C22H23N3O4S/c1-5-7-15-16(6-2)23-20(14-11-19(29-4)30-12-14)25-21(15)24-17-9-8-13(22(26)27)10-18(17)28-3/h5,8-12H,1,6-7H2,2-4H3,(H,26,27)(H,23,24,25)
InChIKeyRENMTHJXXXLPJF-UHFFFAOYSA-N
XLogP4.95
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 143331524
4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775292
3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
CID 129051991
4-[[6-ethyl-5-prop-2-enyl-2-(5-propylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775343
ethyl 2-[4-[(6-ethyl-5-prop-2-enyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]-2-hydroxyacetate
CID 58775209
3-methoxy-4-[[4-(methylamino)pyrimidin-2-yl]amino]benzoic acid
CID 58539060
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
4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775384
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-[(2-phenyl-6-propan-2-yl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
CID 54586989

Frequently Asked Questions

What is the IUPAC name of 4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid (CID 58775405) is 4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid is C=CCc1c(CC)nc(-c2csc(OC)c2)nc1Nc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid?
The InChIKey is RENMTHJXXXLPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-5-7-15-16(6-2)23-20(14-11-19(29-4)30-12-14)25-21(15)24-17-9-8-13(22(26)27)10-18(17)28-3/h5,8-12H,1,6-7H2,2-4H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid?
4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid has a molecular weight of 425.51 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-ethyl-2-(5-methoxythiophen-3-yl)-5-prop-2-enylpyrimidin-4-yl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 58775405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).