N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide

C21H19N3O3S — CID 122161369

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide
SMILESCc1cc(C)n(C(CNC(=O)c2cc3ccccc3oc2=O)c2ccsc2)n1
InChIInChI=1S/C21H19N3O3S/c1-13-9-14(2)24(23-13)18(16-7-8-28-12-16)11-22-20(25)17-10-15-5-3-4-6-19(15)27-21(17)26/h3-10,12,18H,11H2,1-2H3,(H,22,25)
InChIKeyBCWXXTJLAQGBDI-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.69
Rot. Bonds5

About N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide (PubChem CID 122161369) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide
PubChem CID122161369
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide
SMILESCc1cc(C)n(C(CNC(=O)c2cc3ccccc3oc2=O)c2ccsc2)n1
InChIInChI=1S/C21H19N3O3S/c1-13-9-14(2)24(23-13)18(16-7-8-28-12-16)11-22-20(25)17-10-15-5-3-4-6-19(15)27-21(17)26/h3-10,12,18H,11H2,1-2H3,(H,22,25)
InChIKeyBCWXXTJLAQGBDI-UHFFFAOYSA-N
XLogP3.69
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-ethylsulfanylbenzamide
CID 126850924
N-(2-methoxy-2-thiophen-3-ylethyl)-2-oxochromene-3-carboxamide
CID 90583931
2-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)chromene-3-carboxamide
CID 24624978
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide
CID 122161364
N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 26835109
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-oxochromene-3-carboxamide
CID 56786046
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide
CID 51628649
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 154578174
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 41318549
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 20962582
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 40849817
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 122161413

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide (CID 122161369) is N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide is Cc1cc(C)n(C(CNC(=O)c2cc3ccccc3oc2=O)c2ccsc2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide?
The InChIKey is BCWXXTJLAQGBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-9-14(2)24(23-13)18(16-7-8-28-12-16)11-22-20(25)17-10-15-5-3-4-6-19(15)27-21(17)26/h3-10,12,18H,11H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 122161369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).