9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate

C24H21NO3S — CID 170460160

IUPAC9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(CO)s1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO3S/c26-15-18-13-12-17(29-18)7-5-6-14-25-24(27)28-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,23,26H,6,14-16H2,(H,25,27)
InChIKeyZSODPZPDNGJADF-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.52
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate (PubChem CID 170460160) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
PubChem CID170460160
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(CO)s1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO3S/c26-15-18-13-12-17(29-18)7-5-6-14-25-24(27)28-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,23,26H,6,14-16H2,(H,25,27)
InChIKeyZSODPZPDNGJADF-UHFFFAOYSA-N
XLogP4.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.52
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

9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate
CID 170460123
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate
CID 170460582
benzyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
CID 170461952
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-ynyl]carbamate
CID 170460227
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(5-formylfuran-2-yl)but-3-ynyl]carbamate
CID 170460154
9H-fluoren-9-ylmethyl N-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460584
9H-fluoren-9-ylmethyl N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460613
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynyl]carbamate
CID 170460168

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate (CID 170460160) is 9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(CO)s1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate?
The InChIKey is ZSODPZPDNGJADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c26-15-18-13-12-17(29-18)7-5-6-14-25-24(27)28-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,23,26H,6,14-16H2,(H,25,27).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate has a molecular weight of 403.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate is sourced from PubChem (CID 170460160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).