5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid

C13H16N4O5S — CID 54446278

IUPAC5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid
SMILESCCOC(=O)Nc1c(C(=O)N=[N+]=[N-])csc1CCCCC(=O)O
InChIInChI=1S/C13H16N4O5S/c1-2-22-13(21)15-11-8(12(20)16-17-14)7-23-9(11)5-3-4-6-10(18)19/h7H,2-6H2,1H3,(H,15,21)(H,18,19)
InChIKeyWRTNSLAAKWBPLL-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.56
Rot. Bonds8

About 5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid

5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid (PubChem CID 54446278) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is 5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid
PubChem CID54446278
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Name5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid
SMILESCCOC(=O)Nc1c(C(=O)N=[N+]=[N-])csc1CCCCC(=O)O
InChIInChI=1S/C13H16N4O5S/c1-2-22-13(21)15-11-8(12(20)16-17-14)7-23-9(11)5-3-4-6-10(18)19/h7H,2-6H2,1H3,(H,15,21)(H,18,19)
InChIKeyWRTNSLAAKWBPLL-UHFFFAOYSA-N
XLogP3.56
TPSA141.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(4-carboxybutyl)thiophene-3-carboxylic acid
CID 13055938
ethyl N-(5-phenylthiadiazol-4-yl)carbamate;5-phenylthiadiazole-4-carbonyl azide
CID 157169201
2-(methylamino)thiophene-3-carbonyl azide
CID 15470975
5-(3,4-diaminothiophen-2-yl)pentanoic acid;dihydrochloride
CID 169439331
5-(3,4-dibromothiophen-2-yl)pentanoic acid
CID 79602124
ethyl 2-(2-carbonazidoylphenyl)benzoate
CID 24938767
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
ethyl N-(2-pyrrol-1-ylthiophen-3-yl)carbamate
CID 13103674
ethyl N-[2-(2-aminoethyl)thiophen-3-yl]carbamate
CID 170887907
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid
CID 162371314

Frequently Asked Questions

What is the IUPAC name of 5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid?
The IUPAC name of 5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid (CID 54446278) is 5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid?
The canonical SMILES for 5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid is CCOC(=O)Nc1c(C(=O)N=[N+]=[N-])csc1CCCCC(=O)O.
What is the InChIKey of 5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid?
The InChIKey is WRTNSLAAKWBPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-2-22-13(21)15-11-8(12(20)16-17-14)7-23-9(11)5-3-4-6-10(18)19/h7H,2-6H2,1H3,(H,15,21)(H,18,19).
What are the key properties of 5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid?
5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid has a molecular weight of 340.36 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carbonazidoyl-3-(ethoxycarbonylamino)thiophen-2-yl]pentanoic acid is sourced from PubChem (CID 54446278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).