2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid

C21H21NO3S2 — CID 143828728

IUPAC2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid
SMILESCCC(NCc1sc(-c2ccc(Oc3ccccc3)cc2)cc1S)C(=O)O
InChIInChI=1S/C21H21NO3S2/c1-2-17(21(23)24)22-13-20-18(26)12-19(27-20)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-12,17,22,26H,2,13H2,1H3,(H,23,24)
InChIKeyRNSWCNNKIKLDRC-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.45
Rot. Bonds8

About 2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid

2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid (PubChem CID 143828728) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid
PubChem CID143828728
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid
SMILESCCC(NCc1sc(-c2ccc(Oc3ccccc3)cc2)cc1S)C(=O)O
InChIInChI=1S/C21H21NO3S2/c1-2-17(21(23)24)22-13-20-18(26)12-19(27-20)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-12,17,22,26H,2,13H2,1H3,(H,23,24)
InChIKeyRNSWCNNKIKLDRC-UHFFFAOYSA-N
XLogP5.45
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid?
The IUPAC name of 2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid (CID 143828728) is 2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid.
What is the SMILES notation for 2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid?
The canonical SMILES for 2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid is CCC(NCc1sc(-c2ccc(Oc3ccccc3)cc2)cc1S)C(=O)O.
What is the InChIKey of 2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid?
The InChIKey is RNSWCNNKIKLDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-2-17(21(23)24)22-13-20-18(26)12-19(27-20)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-12,17,22,26H,2,13H2,1H3,(H,23,24).
What are the key properties of 2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid?
2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid has a molecular weight of 399.54 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-phenoxyphenyl)-3-sulfanylthiophen-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 143828728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).