(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

C24H20N2O4S2 — CID 58478496

IUPAC(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)CC(Cc3c[nH]c4ncccc34)C(=O)O)s2)cc1
InChIInChI=1S/C24H20N2O4S2/c1-16-4-6-17(7-5-16)8-9-20-10-11-22(31-20)32(29,30)15-19(24(27)28)13-18-14-26-23-21(18)3-2-12-25-23/h2-7,10-12,14,19H,13,15H2,1H3,(H,25,26)(H,27,28)
InChIKeyZNQBJQPNTZAXRA-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.05
Rot. Bonds6

About (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid (PubChem CID 58478496) has the molecular formula C24H20N2O4S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
PubChem CID58478496
Molecular FormulaC24H20N2O4S2
Molecular Weight464.57 g/mol
Exact Mass464.09
IUPAC Name(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)CC(Cc3c[nH]c4ncccc34)C(=O)O)s2)cc1
InChIInChI=1S/C24H20N2O4S2/c1-16-4-6-17(7-5-16)8-9-20-10-11-22(31-20)32(29,30)15-19(24(27)28)13-18-14-26-23-21(18)3-2-12-25-23/h2-7,10-12,14,19H,13,15H2,1H3,(H,25,26)(H,27,28)
InChIKeyZNQBJQPNTZAXRA-UHFFFAOYSA-N
XLogP4.05
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid (CID 58478496) is (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid is Cc1ccc(C#Cc2ccc(S(=O)(=O)CC(Cc3c[nH]c4ncccc34)C(=O)O)s2)cc1.
What is the InChIKey of (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The InChIKey is ZNQBJQPNTZAXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-16-4-6-17(7-5-16)8-9-20-10-11-22(31-20)32(29,30)15-19(24(27)28)13-18-14-26-23-21(18)3-2-12-25-23/h2-7,10-12,14,19H,13,15H2,1H3,(H,25,26)(H,27,28).
What are the key properties of (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid has a molecular weight of 464.57 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid is sourced from PubChem (CID 58478496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).