methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate

C14H21NO6S — CID 170831971

IUPACmethyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H21NO6S/c1-14(2,3)21-13(19)15-7-8(16)11(17)9-5-6-10(22-9)12(18)20-4/h5-6,8,11,16-17H,7H2,1-4H3,(H,15,19)
InChIKeySUHXEBMWVQDFGE-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.45
Rot. Bonds5

About methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate

methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate (PubChem CID 170831971) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate
PubChem CID170831971
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Namemethyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H21NO6S/c1-14(2,3)21-13(19)15-7-8(16)11(17)9-5-6-10(22-9)12(18)20-4/h5-6,8,11,16-17H,7H2,1-4H3,(H,15,19)
InChIKeySUHXEBMWVQDFGE-UHFFFAOYSA-N
XLogP1.45
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(4-acetamido-1,2-dihydroxybutyl)thiophene-2-carboxylate
CID 171882905
tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate
CID 170832840
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate
CID 158312026
tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
CID 171884233
tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832259
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrimidine-2-carboxylate
CID 170832490
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl N-[2,3-dihydroxy-3-(5-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 170831524
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798
tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832283
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate (CID 170831971) is methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)s1.
What is the InChIKey of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate?
The InChIKey is SUHXEBMWVQDFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-14(2,3)21-13(19)15-7-8(16)11(17)9-5-6-10(22-9)12(18)20-4/h5-6,8,11,16-17H,7H2,1-4H3,(H,15,19).
What are the key properties of methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate?
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 170831971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).