2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C14H10Cl2N2O4S2 — CID 11545911

IUPAC2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H10Cl2N2O4S2/c1-7-9(5-12(19)20)8-3-2-4-17-14(8)18(7)24(21,22)10-6-11(15)23-13(10)16/h2-4,6H,5H2,1H3,(H,19,20)
InChIKeyQRFRXPYTXHJZRI-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.58
Rot. Bonds4

About 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11545911) has the molecular formula C14H10Cl2N2O4S2 and a molecular weight of 405.28 g/mol. Its IUPAC name is 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11545911
Molecular FormulaC14H10Cl2N2O4S2
Molecular Weight405.28 g/mol
Exact Mass403.95
IUPAC Name2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C14H10Cl2N2O4S2/c1-7-9(5-12(19)20)8-3-2-4-17-14(8)18(7)24(21,22)10-6-11(15)23-13(10)16/h2-4,6H,5H2,1H3,(H,19,20)
InChIKeyQRFRXPYTXHJZRI-UHFFFAOYSA-N
XLogP3.58
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

2-[1-(5-chloro-2-cyanophenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219800
2-[1-(4-cyano-3-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219328
2-[2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 16749864
2-[1-[(4-aminophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11673768
2-[2-methyl-1-[(3-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219287
2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11507937
2-[2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219856
2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 139409294
2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11674088
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 23582412
2-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11688914
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]pyridine-3-carboxylic acid
CID 63654634

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11545911) is 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is QRFRXPYTXHJZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O4S2/c1-7-9(5-12(19)20)8-3-2-4-17-14(8)18(7)24(21,22)10-6-11(15)23-13(10)16/h2-4,6H,5H2,1H3,(H,19,20).
What are the key properties of 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 405.28 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11545911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).