N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide

C11H13N3O2S — CID 79683930

IUPACN-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide
SMILESNCC#Cc1cc(C(=O)NCCC(N)=O)cs1
InChIInChI=1S/C11H13N3O2S/c12-4-1-2-9-6-8(7-17-9)11(16)14-5-3-10(13)15/h6-7H,3-5,12H2,(H2,13,15)(H,14,16)
InChIKeyLWMDOXHEUANNEV-UHFFFAOYSA-N
MW251.31 g/mol
LogP-0.34
Rot. Bonds4

About N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide

N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide (PubChem CID 79683930) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide
PubChem CID79683930
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC NameN-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide
SMILESNCC#Cc1cc(C(=O)NCCC(N)=O)cs1
InChIInChI=1S/C11H13N3O2S/c12-4-1-2-9-6-8(7-17-9)11(16)14-5-3-10(13)15/h6-7H,3-5,12H2,(H2,13,15)(H,14,16)
InChIKeyLWMDOXHEUANNEV-UHFFFAOYSA-N
XLogP-0.34
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]thiophene-3-carboxamide
CID 83115426
N-(5-amino-5-oxopentyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 106240594
5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide
CID 79684582
5-(3-aminoprop-1-ynyl)-N-(2-methylpropyl)thiophene-3-carboxamide
CID 79696864
methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate
CID 79696589
5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696256
5-(3-aminoprop-1-ynyl)-N-[2-(2-methylphenyl)ethyl]thiophene-3-carboxamide
CID 79756423
5-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]thiophene-3-carboxamide
CID 79684114
N-[2-(2-amino-2-oxoethoxy)ethyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 106240619
5-(3-aminoprop-1-ynyl)-N-(pyridazin-3-ylmethyl)thiophene-3-carboxamide
CID 106897508
methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate
CID 79684750
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide (CID 79683930) is N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide is NCC#Cc1cc(C(=O)NCCC(N)=O)cs1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide?
The InChIKey is LWMDOXHEUANNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-4-1-2-9-6-8(7-17-9)11(16)14-5-3-10(13)15/h6-7H,3-5,12H2,(H2,13,15)(H,14,16).
What are the key properties of N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide?
N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide has a molecular weight of 251.31 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-5-(3-aminoprop-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 79683930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).