4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid

C18H13ClN4O4S2 — CID 87482768

IUPAC4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4cscc4C(=O)O)nc(Cl)nc32)cc1
InChIInChI=1S/C18H13ClN4O4S2/c1-10-2-4-11(5-3-10)29(26,27)23-7-6-12-15(21-18(19)22-16(12)23)20-14-9-28-8-13(14)17(24)25/h2-9H,1H3,(H,24,25)(H,20,21,22)
InChIKeyJOFLGYKTVOJHBL-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.13
Rot. Bonds5

About 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid

4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid (PubChem CID 87482768) has the molecular formula C18H13ClN4O4S2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid
PubChem CID87482768
Molecular FormulaC18H13ClN4O4S2
Molecular Weight448.91 g/mol
Exact Mass448.01
IUPAC Name4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4cscc4C(=O)O)nc(Cl)nc32)cc1
InChIInChI=1S/C18H13ClN4O4S2/c1-10-2-4-11(5-3-10)29(26,27)23-7-6-12-15(21-18(19)22-16(12)23)20-14-9-28-8-13(14)17(24)25/h2-9H,1H3,(H,24,25)(H,20,21,22)
InChIKeyJOFLGYKTVOJHBL-UHFFFAOYSA-N
XLogP4.13
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid (CID 87482768) is 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4cscc4C(=O)O)nc(Cl)nc32)cc1.
What is the InChIKey of 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid?
The InChIKey is JOFLGYKTVOJHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S2/c1-10-2-4-11(5-3-10)29(26,27)23-7-6-12-15(21-18(19)22-16(12)23)20-14-9-28-8-13(14)17(24)25/h2-9H,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid?
4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid has a molecular weight of 448.91 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87482768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).