7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide

C26H28N2O3S — CID 56560084

IUPAC7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCCCc1ccc(C(NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)c2cccs2)cc1
InChIInChI=1S/C26H28N2O3S/c1-4-6-16-8-10-17(11-9-16)23(22-7-5-12-32-22)28-25(31)19-13-18-20(27-24(19)30)14-26(2,3)15-21(18)29/h5,7-13,23H,4,6,14-15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyJEBZLHPCXKMLGS-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.06
Rot. Bonds6

About 7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide

7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 56560084) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide
PubChem CID56560084
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCCCc1ccc(C(NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)c2cccs2)cc1
InChIInChI=1S/C26H28N2O3S/c1-4-6-16-8-10-17(11-9-16)23(22-7-5-12-32-22)28-25(31)19-13-18-20(27-24(19)30)14-26(2,3)15-21(18)29/h5,7-13,23H,4,6,14-15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyJEBZLHPCXKMLGS-UHFFFAOYSA-N
XLogP5.06
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide?
The IUPAC name of 7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide (CID 56560084) is 7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide is CCCc1ccc(C(NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)c2cccs2)cc1.
What is the InChIKey of 7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide?
The InChIKey is JEBZLHPCXKMLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-4-6-16-8-10-17(11-9-16)23(22-7-5-12-32-22)28-25(31)19-13-18-20(27-24(19)30)14-26(2,3)15-21(18)29/h5,7-13,23H,4,6,14-15H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of 7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide?
7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2,5-dioxo-N-[(4-propylphenyl)-thiophen-2-ylmethyl]-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56560084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).