benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate

C15H16BrNO4S — CID 171857279

IUPACbenzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1sccc1Br)OCc1ccccc1
InChIInChI=1S/C15H16BrNO4S/c16-11-6-7-22-14(11)13(19)12(18)8-17-15(20)21-9-10-4-2-1-3-5-10/h1-7,12-13,18-19H,8-9H2,(H,17,20)
InChIKeyYEXXOALASSVCQL-UHFFFAOYSA-N
MW386.27 g/mol
LogP2.83
Rot. Bonds6

About benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171857279) has the molecular formula C15H16BrNO4S and a molecular weight of 386.27 g/mol. Its IUPAC name is benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID171857279
Molecular FormulaC15H16BrNO4S
Molecular Weight386.27 g/mol
Exact Mass385.00
IUPAC Namebenzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1sccc1Br)OCc1ccccc1
InChIInChI=1S/C15H16BrNO4S/c16-11-6-7-22-14(11)13(19)12(18)8-17-15(20)21-9-10-4-2-1-3-5-10/h1-7,12-13,18-19H,8-9H2,(H,17,20)
InChIKeyYEXXOALASSVCQL-UHFFFAOYSA-N
XLogP2.83
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(3-bromothiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103829215
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857152
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
CID 171855314
benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171855517
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857238

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate (CID 171857279) is benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1sccc1Br)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is YEXXOALASSVCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4S/c16-11-6-7-22-14(11)13(19)12(18)8-17-15(20)21-9-10-4-2-1-3-5-10/h1-7,12-13,18-19H,8-9H2,(H,17,20).
What are the key properties of benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 386.27 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171857279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).