benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate

C18H17NO3S — CID 170462128

IUPACbenzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
SMILESCC(=O)c1sccc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO3S/c1-14(20)17-16(10-12-23-17)9-5-6-11-19-18(21)22-13-15-7-3-2-4-8-15/h2-4,7-8,10,12H,6,11,13H2,1H3,(H,19,21)
InChIKeyYKOMXTZFDQHJJZ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.62
Rot. Bonds5

About benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate

benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate (PubChem CID 170462128) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
PubChem CID170462128
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Namebenzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
SMILESCC(=O)c1sccc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO3S/c1-14(20)17-16(10-12-23-17)9-5-6-11-19-18(21)22-13-15-7-3-2-4-8-15/h2-4,7-8,10,12H,6,11,13H2,1H3,(H,19,21)
InChIKeyYKOMXTZFDQHJJZ-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
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-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576
6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid
CID 170462941
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170462031

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate (CID 170462128) is benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate is CC(=O)c1sccc1C#CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate?
The InChIKey is YKOMXTZFDQHJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-14(20)17-16(10-12-23-17)9-5-6-11-19-18(21)22-13-15-7-3-2-4-8-15/h2-4,7-8,10,12H,6,11,13H2,1H3,(H,19,21).
What are the key properties of benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate?
benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate has a molecular weight of 327.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).