2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid

C24H20N2O3S2 — CID 71157308

IUPAC2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESCOc1ccc(-c2cc(-c3cccs3)nc(SC(C(=O)O)c3ccccc3)c2N)cc1
InChIInChI=1S/C24H20N2O3S2/c1-29-17-11-9-15(10-12-17)18-14-19(20-8-5-13-30-20)26-23(21(18)25)31-22(24(27)28)16-6-3-2-4-7-16/h2-14,22H,25H2,1H3,(H,27,28)
InChIKeyCJAWUWAMHPZABX-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.99
Rot. Bonds7

About 2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid

2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid (PubChem CID 71157308) has the molecular formula C24H20N2O3S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
PubChem CID71157308
Molecular FormulaC24H20N2O3S2
Molecular Weight448.57 g/mol
Exact Mass448.09
IUPAC Name2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
SMILESCOc1ccc(-c2cc(-c3cccs3)nc(SC(C(=O)O)c3ccccc3)c2N)cc1
InChIInChI=1S/C24H20N2O3S2/c1-29-17-11-9-15(10-12-17)18-14-19(20-8-5-13-30-20)26-23(21(18)25)31-22(24(27)28)16-6-3-2-4-7-16/h2-14,22H,25H2,1H3,(H,27,28)
InChIKeyCJAWUWAMHPZABX-UHFFFAOYSA-N
XLogP5.99
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of 2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid (CID 71157308) is 2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for 2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid is COc1ccc(-c2cc(-c3cccs3)nc(SC(C(=O)O)c3ccccc3)c2N)cc1.
What is the InChIKey of 2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
The InChIKey is CJAWUWAMHPZABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S2/c1-29-17-11-9-15(10-12-17)18-14-19(20-8-5-13-30-20)26-23(21(18)25)31-22(24(27)28)16-6-3-2-4-7-16/h2-14,22H,25H2,1H3,(H,27,28).
What are the key properties of 2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid?
2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid has a molecular weight of 448.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-4-(4-methoxyphenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 71157308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).