3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C27H27N5O5S — CID 66672233

IUPAC3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCN1c2nc(SCc3cccc(C(N)=O)c3)c(C#N)c(-c3ccc(OCCO)cc3)c2C(N)C1(C)C(=O)O
InChIInChI=1S/C27H27N5O5S/c1-27(26(35)36)22(29)21-20(16-6-8-18(9-7-16)37-11-10-33)19(13-28)25(31-24(21)32(27)2)38-14-15-4-3-5-17(12-15)23(30)34/h3-9,12,22,33H,10-11,14,29H2,1-2H3,(H2,30,34)(H,35,36)
InChIKeyXPWRJGLEDAYORV-UHFFFAOYSA-N
MW533.61 g/mol
LogP2.68
Rot. Bonds9

About 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 66672233) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID66672233
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Name3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCN1c2nc(SCc3cccc(C(N)=O)c3)c(C#N)c(-c3ccc(OCCO)cc3)c2C(N)C1(C)C(=O)O
InChIInChI=1S/C27H27N5O5S/c1-27(26(35)36)22(29)21-20(16-6-8-18(9-7-16)37-11-10-33)19(13-28)25(31-24(21)32(27)2)38-14-15-4-3-5-17(12-15)23(30)34/h3-9,12,22,33H,10-11,14,29H2,1-2H3,(H2,30,34)(H,35,36)
InChIKeyXPWRJGLEDAYORV-UHFFFAOYSA-N
XLogP2.68
TPSA175.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 66672233) is 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is CN1c2nc(SCc3cccc(C(N)=O)c3)c(C#N)c(-c3ccc(OCCO)cc3)c2C(N)C1(C)C(=O)O.
What is the InChIKey of 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is XPWRJGLEDAYORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-27(26(35)36)22(29)21-20(16-6-8-18(9-7-16)37-11-10-33)19(13-28)25(31-24(21)32(27)2)38-14-15-4-3-5-17(12-15)23(30)34/h3-9,12,22,33H,10-11,14,29H2,1-2H3,(H2,30,34)(H,35,36).
What are the key properties of 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 533.61 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 66672233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).