4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

C18H12ClN3O2S — CID 133081641

IUPAC4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCc1nc(-c2sccc2Cl)nc2c1ccn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H12ClN3O2S/c1-10-13-6-8-22(12-4-2-11(3-5-12)18(23)24)17(13)21-16(20-10)15-14(19)7-9-25-15/h2-9H,1H3,(H,23,24)
InChIKeyITQLKIFODOZJKL-UHFFFAOYSA-N
MW369.83 g/mol
LogP4.81
Rot. Bonds3

About 4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 133081641) has the molecular formula C18H12ClN3O2S and a molecular weight of 369.83 g/mol. Its IUPAC name is 4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID133081641
Molecular FormulaC18H12ClN3O2S
Molecular Weight369.83 g/mol
Exact Mass369.03
IUPAC Name4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCc1nc(-c2sccc2Cl)nc2c1ccn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H12ClN3O2S/c1-10-13-6-8-22(12-4-2-11(3-5-12)18(23)24)17(13)21-16(20-10)15-14(19)7-9-25-15/h2-9H,1H3,(H,23,24)
InChIKeyITQLKIFODOZJKL-UHFFFAOYSA-N
XLogP4.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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CID 44583610
2-[(6-Chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]benzoic acid
CID 4319031
6-(5-chlorothiophen-2-yl)-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 9505395
4-((4-(Benzo[b]thiophen-2-yl)pyrimidin-2-yl)amino)benzoic acid
CID 44406486
4-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 697299
4-[[4-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-2-thiazolyl]amino]benzoic Acid
CID 1117208
4-[2-[8-[(5-Chlorothiophen-3-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methylbenzoic acid
CID 56598109
4-[2-(3,4-Difluorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 117858677
4-(6-Methyl-thieno[2,3-d]pyrimidin-4-ylamino)-benzoic acid
CID 6461111
2-[4-[2-(3-Chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
CID 133081642
4-[2-(3-Chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 133081644

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (CID 133081641) is 4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is Cc1nc(-c2sccc2Cl)nc2c1ccn2-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is ITQLKIFODOZJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2S/c1-10-13-6-8-22(12-4-2-11(3-5-12)18(23)24)17(13)21-16(20-10)15-14(19)7-9-25-15/h2-9H,1H3,(H,23,24).
What are the key properties of 4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
4-[2-(3-chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 369.83 g/mol, XLogP of 4.81, 3 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-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 133081641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).