4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

C19H16ClN3O2S — CID 133081644

IUPAC4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCCc1nc(-c2sccc2Cl)nc2c1CCN2c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16ClN3O2S/c1-2-15-13-7-9-23(12-5-3-11(4-6-12)19(24)25)18(13)22-17(21-15)16-14(20)8-10-26-16/h3-6,8,10H,2,7,9H2,1H3,(H,24,25)
InChIKeyCUBPHHVJSMERGN-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.81
Rot. Bonds4

About 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 133081644) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID133081644
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCCc1nc(-c2sccc2Cl)nc2c1CCN2c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16ClN3O2S/c1-2-15-13-7-9-23(12-5-3-11(4-6-12)19(24)25)18(13)22-17(21-15)16-14(20)8-10-26-16/h3-6,8,10H,2,7,9H2,1H3,(H,24,25)
InChIKeyCUBPHHVJSMERGN-UHFFFAOYSA-N
XLogP4.81
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid with MolForge

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Related Compounds

(E)-3-[2-n-Butyl-1-{4-carboxyphenyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid
CID 14952944
4-(5-Allyl-6-methyl-2-(thiophen-3-yl)pyrimidin-4-ylamino)benzoic acid
CID 15950810
4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581120
4-(5-Allyl-6-methyl-2-(thiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585042
4-[[4-(5-Chloro-2-thienyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221101
4-[2-(3-Chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 133081641
2-[4-[2-(3-Chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
CID 133081642
US11401286, Example 33
CID 74221103
2-[4-[2-(5-Chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 131748003
3-Chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 143331524
4-[[2-(5-Chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid
CID 143331608
4-[[2-(5-Fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 143331676

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (CID 133081644) is 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is CCc1nc(-c2sccc2Cl)nc2c1CCN2c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is CUBPHHVJSMERGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-2-15-13-7-9-23(12-5-3-11(4-6-12)19(24)25)18(13)22-17(21-15)16-14(20)8-10-26-16/h3-6,8,10H,2,7,9H2,1H3,(H,24,25).
What are the key properties of 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 385.88 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 133081644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).