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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Related Compounds

methyl 5-(4-chloro-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171893656
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate
CID 170831971
N-[4-(5-formylthiophen-2-yl)-3,4-dihydroxybutyl]acetamide
CID 171882482
5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid
CID 171889802
tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
CID 171884233
methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171883516
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
CID 171883727
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171883730
N-[4-(4-ethylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882600
S-[4-(5-acetylthiophen-2-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875497
N-[3,4-dihydroxy-4-(6-methoxy-3-pyridinyl)butyl]acetamide
CID 171882826
N-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882639

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).