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

C18H18N2O3S — CID 30342999

IUPACN-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide
SMILESCN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1cccs1
InChIInChI=1S/C18H18N2O3S/c1-20(18(22)16-8-4-11-24-16)10-5-9-19-14-12-17(21)23-15-7-3-2-6-13(14)15/h2-4,6-8,11-12,19H,5,9-10H2,1H3
InChIKeyGHTHAUJPTBYQOJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.43
Rot. Bonds6

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

N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide (PubChem CID 30342999) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide
PubChem CID30342999
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide
SMILESCN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1cccs1
InChIInChI=1S/C18H18N2O3S/c1-20(18(22)16-8-4-11-24-16)10-5-9-19-14-12-17(21)23-15-7-3-2-6-13(14)15/h2-4,6-8,11-12,19H,5,9-10H2,1H3
InChIKeyGHTHAUJPTBYQOJ-UHFFFAOYSA-N
XLogP3.43
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide (CID 30342999) is N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide is CN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1cccs1.
What is the InChIKey of N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide?
The InChIKey is GHTHAUJPTBYQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-20(18(22)16-8-4-11-24-16)10-5-9-19-14-12-17(21)23-15-7-3-2-6-13(14)15/h2-4,6-8,11-12,19H,5,9-10H2,1H3.
What are the key properties of N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide?
N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 30342999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).