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

C23H18ClNO2S — CID 170460123

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Cl)s1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H18ClNO2S/c24-22-13-12-16(28-22)7-5-6-14-25-23(26)27-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-13,21H,6,14-15H2,(H,25,26)
InChIKeyFGZZENOMLOWKAB-UHFFFAOYSA-N
MW407.92 g/mol
LogP5.68
Rot. Bonds4

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

9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate (PubChem CID 170460123) has the molecular formula C23H18ClNO2S and a molecular weight of 407.92 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate
PubChem CID170460123
Molecular FormulaC23H18ClNO2S
Molecular Weight407.92 g/mol
Exact Mass407.07
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Cl)s1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H18ClNO2S/c24-22-13-12-16(28-22)7-5-6-14-25-23(26)27-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-13,21H,6,14-15H2,(H,25,26)
InChIKeyFGZZENOMLOWKAB-UHFFFAOYSA-N
XLogP5.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.92
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
CID 170460160
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate
CID 170460582
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(6-chloropyridazin-3-yl)but-3-ynyl]carbamate
CID 170461778
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)but-3-ynyl]carbamate
CID 170460546
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460796
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
CID 170460746
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate
CID 170460629

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate (CID 170460123) is 9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(Cl)s1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate?
The InChIKey is FGZZENOMLOWKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO2S/c24-22-13-12-16(28-22)7-5-6-14-25-23(26)27-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-13,21H,6,14-15H2,(H,25,26).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate has a molecular weight of 407.92 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).