benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate

C17H17NO3S — CID 170461952

IUPACbenzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(CO)s1)OCc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-12-16-10-9-15(22-16)8-4-5-11-18-17(20)21-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,19H,5,11-13H2,(H,18,20)
InChIKeyYJHVGCNLEJGDIS-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.91
Rot. Bonds5

About benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate

benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate (PubChem CID 170461952) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
PubChem CID170461952
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namebenzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(CO)s1)OCc1ccccc1
InChIInChI=1S/C17H17NO3S/c19-12-16-10-9-15(22-16)8-4-5-11-18-17(20)21-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,19H,5,11-13H2,(H,18,20)
InChIKeyYJHVGCNLEJGDIS-UHFFFAOYSA-N
XLogP2.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
CID 170462128
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170461901
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate (CID 170461952) is benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(CO)s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate?
The InChIKey is YJHVGCNLEJGDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-12-16-10-9-15(22-16)8-4-5-11-18-17(20)21-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,19H,5,11-13H2,(H,18,20).
What are the key properties of benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate?
benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate has a molecular weight of 315.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate is sourced from PubChem (CID 170461952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).