N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide

C23H18N2O3S — CID 1261575

IUPACN-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide
SMILESCCc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)s1
InChIInChI=1S/C23H18N2O3S/c1-2-15-8-10-22(29-15)19-12-17(16-5-3-4-6-18(16)25-19)23(26)24-14-7-9-20-21(11-14)28-13-27-20/h3-12H,2,13H2,1H3,(H,24,26)
InChIKeyRUJARUHCHRMMEQ-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.51
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide (PubChem CID 1261575) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide
PubChem CID1261575
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide
SMILESCCc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)s1
InChIInChI=1S/C23H18N2O3S/c1-2-15-8-10-22(29-15)19-12-17(16-5-3-4-6-18(16)25-19)23(26)24-14-7-9-20-21(11-14)28-13-27-20/h3-12H,2,13H2,1H3,(H,24,26)
InChIKeyRUJARUHCHRMMEQ-UHFFFAOYSA-N
XLogP5.51
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-ethylthiophen-2-yl)quinoline-4-carbohydrazide
CID 25218964
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methylfuran-2-yl)quinoline-4-carboxamide
CID 1000925
N-(1,3-benzodioxol-5-yl)-5-ethylthiophene-2-carboxamide
CID 47114542
N-(1,3-benzodioxol-5-yl)-2-ethyl-4-methylquinoline-3-carboxamide
CID 9191613
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 27649831
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 1009474
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide
CID 117089739
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4286720

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide (CID 1261575) is N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide is CCc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide?
The InChIKey is RUJARUHCHRMMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-2-15-8-10-22(29-15)19-12-17(16-5-3-4-6-18(16)25-19)23(26)24-14-7-9-20-21(11-14)28-13-27-20/h3-12H,2,13H2,1H3,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 1261575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).