N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide

C18H19N3O3S — CID 138461060

IUPACN-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide
SMILESCN(CC(N)CNc1cc(=O)oc2ccccc12)C(=O)c1cccs1
InChIInChI=1S/C18H19N3O3S/c1-21(18(23)16-7-4-8-25-16)11-12(19)10-20-14-9-17(22)24-15-6-3-2-5-13(14)15/h2-9,12,20H,10-11,19H2,1H3
InChIKeyJNZZYVXTTAHUOA-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.37
Rot. Bonds6

About N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide

N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide (PubChem CID 138461060) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide
PubChem CID138461060
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide
SMILESCN(CC(N)CNc1cc(=O)oc2ccccc12)C(=O)c1cccs1
InChIInChI=1S/C18H19N3O3S/c1-21(18(23)16-7-4-8-25-16)11-12(19)10-20-14-9-17(22)24-15-6-3-2-5-13(14)15/h2-9,12,20H,10-11,19H2,1H3
InChIKeyJNZZYVXTTAHUOA-UHFFFAOYSA-N
XLogP2.37
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide (CID 138461060) is N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide is CN(CC(N)CNc1cc(=O)oc2ccccc12)C(=O)c1cccs1.
What is the InChIKey of N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide?
The InChIKey is JNZZYVXTTAHUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-21(18(23)16-7-4-8-25-16)11-12(19)10-20-14-9-17(22)24-15-6-3-2-5-13(14)15/h2-9,12,20H,10-11,19H2,1H3.
What are the key properties of N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide?
N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-[(2-oxochromen-4-yl)amino]propyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 138461060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).