ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate

C18H21NO6S — CID 171856200

IUPACethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)s1
InChIInChI=1S/C18H21NO6S/c1-2-24-17(22)15-9-8-14(26-15)16(21)13(20)10-19-18(23)25-11-12-6-4-3-5-7-12/h3-9,13,16,20-21H,2,10-11H2,1H3,(H,19,23)
InChIKeyWLKWHAYGVSWQPK-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.25
Rot. Bonds8

About ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate

ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate (PubChem CID 171856200) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate
PubChem CID171856200
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Nameethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)s1
InChIInChI=1S/C18H21NO6S/c1-2-24-17(22)15-9-8-14(26-15)16(21)13(20)10-19-18(23)25-11-12-6-4-3-5-7-12/h3-9,13,16,20-21H,2,10-11H2,1H3,(H,19,23)
InChIKeyWLKWHAYGVSWQPK-UHFFFAOYSA-N
XLogP2.25
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[3-[5-(hydrazinecarbonyl)thiophen-2-yl]-2,3-dihydroxypropyl]carbamate
CID 171855914
benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
CID 171855314
benzyl N-[3-(5-ethylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171857273
ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
CID 171856940
5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
CID 70043100
5-[1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
CID 19820403
ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 171857313
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(2-amino-5-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855969
benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171855517
benzyl N-[3-(5-ethylfuran-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171857346

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate (CID 171856200) is ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)s1.
What is the InChIKey of ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate?
The InChIKey is WLKWHAYGVSWQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-2-24-17(22)15-9-8-14(26-15)16(21)13(20)10-19-18(23)25-11-12-6-4-3-5-7-12/h3-9,13,16,20-21H,2,10-11H2,1H3,(H,19,23).
What are the key properties of ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate?
ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate has a molecular weight of 379.43 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate is sourced from PubChem (CID 171856200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).