benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate

C17H14N2O5S — CID 170463015

IUPACbenzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
SMILESO=Cc1cc(C#CCCNC(=O)OCc2ccccc2)c([N+](=O)[O-])s1
InChIInChI=1S/C17H14N2O5S/c20-11-15-10-14(16(25-15)19(22)23)8-4-5-9-18-17(21)24-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,18,21)
InChIKeyOTSFRXSMZSKYKH-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.14
Rot. Bonds6

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

benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate (PubChem CID 170463015) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
PubChem CID170463015
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Namebenzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
SMILESO=Cc1cc(C#CCCNC(=O)OCc2ccccc2)c([N+](=O)[O-])s1
InChIInChI=1S/C17H14N2O5S/c20-11-15-10-14(16(25-15)19(22)23)8-4-5-9-18-17(21)24-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,18,21)
InChIKeyOTSFRXSMZSKYKH-UHFFFAOYSA-N
XLogP3.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(5-formyl-2-methylphenyl)but-3-ynyl]carbamate
CID 170462461
benzyl N-[4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynyl]carbamate
CID 170463408
benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170462445
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
benzyl N-[4-(3-formyl-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462386

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate (CID 170463015) is benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate is O=Cc1cc(C#CCCNC(=O)OCc2ccccc2)c([N+](=O)[O-])s1.
What is the InChIKey of benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate?
The InChIKey is OTSFRXSMZSKYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c20-11-15-10-14(16(25-15)19(22)23)8-4-5-9-18-17(21)24-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,18,21).
What are the key properties of benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate?
benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate has a molecular weight of 358.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).