methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate

C12H17NO5S — CID 171882905

IUPACmethyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CCNC(C)=O)s1
InChIInChI=1S/C12H17NO5S/c1-7(14)13-6-5-8(15)11(16)9-3-4-10(19-9)12(17)18-2/h3-4,8,11,15-16H,5-6H2,1-2H3,(H,13,14)
InChIKeyRLGFBWOJMZKIOC-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.46
Rot. Bonds6

About methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate

methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate (PubChem CID 171882905) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
PubChem CID171882905
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CCNC(C)=O)s1
InChIInChI=1S/C12H17NO5S/c1-7(14)13-6-5-8(15)11(16)9-3-4-10(19-9)12(17)18-2/h3-4,8,11,15-16H,5-6H2,1-2H3,(H,13,14)
InChIKeyRLGFBWOJMZKIOC-UHFFFAOYSA-N
XLogP0.46
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate (CID 171882905) is methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate is COC(=O)c1ccc(C(O)C(O)CCNC(C)=O)s1.
What is the InChIKey of methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate?
The InChIKey is RLGFBWOJMZKIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-7(14)13-6-5-8(15)11(16)9-3-4-10(19-9)12(17)18-2/h3-4,8,11,15-16H,5-6H2,1-2H3,(H,13,14).
What are the key properties of methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate?
methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate is sourced from PubChem (CID 171882905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).