methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate

C25H21NO4S — CID 170460582

IUPACmethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)s1
InChIInChI=1S/C25H21NO4S/c1-29-24(27)23-14-13-17(31-23)8-6-7-15-26-25(28)30-16-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-14,22H,7,15-16H2,1H3,(H,26,28)
InChIKeyMYVMBPRWQJGVRT-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.82
Rot. Bonds5

About methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate

methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate (PubChem CID 170460582) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate
PubChem CID170460582
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Namemethyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)s1
InChIInChI=1S/C25H21NO4S/c1-29-24(27)23-14-13-17(31-23)8-6-7-15-26-25(28)30-16-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-14,22H,7,15-16H2,1H3,(H,26,28)
InChIKeyMYVMBPRWQJGVRT-UHFFFAOYSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
CID 170460160
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate
CID 170460817
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate
CID 170461193
methyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylate
CID 170461188
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynyl]carbamate
CID 170460168
9H-fluoren-9-ylmethyl N-[4-(3-ethylphenyl)but-3-ynyl]carbamate
CID 170460285

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate (CID 170460582) is methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate is COC(=O)c1ccc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)s1.
What is the InChIKey of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate?
The InChIKey is MYVMBPRWQJGVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-29-24(27)23-14-13-17(31-23)8-6-7-15-26-25(28)30-16-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-14,22H,7,15-16H2,1H3,(H,26,28).
What are the key properties of methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate?
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]thiophene-2-carboxylate is sourced from PubChem (CID 170460582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).