6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid

C25H29NO5S — CID 121270187

IUPAC6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)s1
InChIInChI=1S/C25H29NO5S/c1-18(2)26(25(29)23-14-13-22(32-23)21-11-8-16-31-21)17-19-9-5-6-10-20(19)30-15-7-3-4-12-24(27)28/h5-6,8-11,13-14,16,18H,3-4,7,12,15,17H2,1-2H3,(H,27,28)/i18D
InChIKeyHPMZZTYZUSPXDZ-VAAKKRCDSA-N
MW456.58 g/mol
LogP6.08
Rot. Bonds12

About 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270187) has the molecular formula C25H29NO5S and a molecular weight of 456.58 g/mol. Its IUPAC name is 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
PubChem CID121270187
Molecular FormulaC25H29NO5S
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)s1
InChIInChI=1S/C25H29NO5S/c1-18(2)26(25(29)23-14-13-22(32-23)21-11-8-16-31-21)17-19-9-5-6-10-20(19)30-15-7-3-4-12-24(27)28/h5-6,8-11,13-14,16,18H,3-4,7,12,15,17H2,1-2H3,(H,27,28)/i18D
InChIKeyHPMZZTYZUSPXDZ-VAAKKRCDSA-N
XLogP6.08
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid (CID 121270187) is 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid is [2H]C(C)(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)s1.
What is the InChIKey of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is HPMZZTYZUSPXDZ-VAAKKRCDSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-18(2)26(25(29)23-14-13-22(32-23)21-11-8-16-31-21)17-19-9-5-6-10-20(19)30-15-7-3-4-12-24(27)28/h5-6,8-11,13-14,16,18H,3-4,7,12,15,17H2,1-2H3,(H,27,28)/i18D.
What are the key properties of 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid?
6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 456.58 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).