2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid

C10H14O10P2S — CID 21465007

IUPAC2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid
SMILESO=C(O)C(CC(Cc1ccsc1)(C(=O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H14O10P2S/c11-8(12)7(21(15,16)17)4-10(9(13)14,22(18,19)20)3-6-1-2-23-5-6/h1-2,5,7H,3-4H2,(H,11,12)(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyZNNQSCZGORSCHZ-UHFFFAOYSA-N
MW388.23 g/mol
LogP0.31
Rot. Bonds8

About 2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid

2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid (PubChem CID 21465007) has the molecular formula C10H14O10P2S and a molecular weight of 388.23 g/mol. Its IUPAC name is 2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid.

Molecular Properties

Compound Name2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid
PubChem CID21465007
Molecular FormulaC10H14O10P2S
Molecular Weight388.23 g/mol
Exact Mass387.98
IUPAC Name2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid
SMILESO=C(O)C(CC(Cc1ccsc1)(C(=O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H14O10P2S/c11-8(12)7(21(15,16)17)4-10(9(13)14,22(18,19)20)3-6-1-2-23-5-6/h1-2,5,7H,3-4H2,(H,11,12)(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyZNNQSCZGORSCHZ-UHFFFAOYSA-N
XLogP0.31
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.23
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-2-(thiophen-3-ylmethyl)butanoic acid
CID 83148678
2-amino-4-thiophen-3-ylbutanoic acid
CID 18951372
2-(diethylamino)-2-methyl-3-thiophen-3-ylpropanoic acid
CID 84752460
4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227
2-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 62883842
2-methyl-2-(4-methylpiperazin-1-yl)-3-thiophen-3-ylpropanoic acid
CID 84752426
(2R)-2-(thiophen-3-ylmethylamino)propanoic acid
CID 51883451
2-hydroxy-4-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 107831984
(2R)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777850
methyl (2R)-2-amino-2-methyl-3-thiophen-3-ylpropanoate
CID 164676208
2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid
CID 163988488
(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
CID 6946679

Frequently Asked Questions

What is the IUPAC name of 2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid?
The IUPAC name of 2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid (CID 21465007) is 2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid.
What is the SMILES notation for 2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid?
The canonical SMILES for 2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid is O=C(O)C(CC(Cc1ccsc1)(C(=O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid?
The InChIKey is ZNNQSCZGORSCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O10P2S/c11-8(12)7(21(15,16)17)4-10(9(13)14,22(18,19)20)3-6-1-2-23-5-6/h1-2,5,7H,3-4H2,(H,11,12)(H,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid?
2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid has a molecular weight of 388.23 g/mol, XLogP of 0.31, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid is sourced from PubChem (CID 21465007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).