(E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid

C10H11NO5S — CID 171868424

IUPAC(E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid
SMILESNC(=O)C(O)C(O)c1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C10H11NO5S/c11-10(16)9(15)8(14)5-3-6(17-4-5)1-2-7(12)13/h1-4,8-9,14-15H,(H2,11,16)(H,12,13)/b2-1+
InChIKeyKSGIEBYVKWFLSN-OWOJBTEDSA-N
MW257.27 g/mol
LogP-0.27
Rot. Bonds5

About (E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 171868424) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is (E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID171868424
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name(E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid
SMILESNC(=O)C(O)C(O)c1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C10H11NO5S/c11-10(16)9(15)8(14)5-3-6(17-4-5)1-2-7(12)13/h1-4,8-9,14-15H,(H2,11,16)(H,12,13)/b2-1+
InChIKeyKSGIEBYVKWFLSN-OWOJBTEDSA-N
XLogP-0.27
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid (CID 171868424) is (E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid is NC(=O)C(O)C(O)c1csc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is KSGIEBYVKWFLSN-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H11NO5S/c11-10(16)9(15)8(14)5-3-6(17-4-5)1-2-7(12)13/h1-4,8-9,14-15H,(H2,11,16)(H,12,13)/b2-1+.
What are the key properties of (E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 257.27 g/mol, XLogP of -0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 171868424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).