8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide

C29H31N3O5S — CID 176988924

IUPAC8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2c(C3CCC3)ccc3cc(C(=O)N[C@@H]4C=CS(=O)(=O)C4)c(=O)[nH]c23)cc1
InChIInChI=1S/C29H31N3O5S/c1-29(2,3)19-8-10-20(11-9-19)30-28(35)24-22(17-5-4-6-17)12-7-18-15-23(27(34)32-25(18)24)26(33)31-21-13-14-38(36,37)16-21/h7-15,17,21H,4-6,16H2,1-3H3,(H,30,35)(H,31,33)(H,32,34)/t21-/m1/s1
InChIKeyGEWLQZKUSWWZDC-OAQYLSRUSA-N
MW533.65 g/mol
LogP4.39
Rot. Bonds5

About 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide

8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide (PubChem CID 176988924) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
PubChem CID176988924
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Name8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2c(C3CCC3)ccc3cc(C(=O)N[C@@H]4C=CS(=O)(=O)C4)c(=O)[nH]c23)cc1
InChIInChI=1S/C29H31N3O5S/c1-29(2,3)19-8-10-20(11-9-19)30-28(35)24-22(17-5-4-6-17)12-7-18-15-23(27(34)32-25(18)24)26(33)31-21-13-14-38(36,37)16-21/h7-15,17,21H,4-6,16H2,1-3H3,(H,30,35)(H,31,33)(H,32,34)/t21-/m1/s1
InChIKeyGEWLQZKUSWWZDC-OAQYLSRUSA-N
XLogP4.39
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
The IUPAC name of 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide (CID 176988924) is 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide.
What is the SMILES notation for 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
The canonical SMILES for 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide is CC(C)(C)c1ccc(NC(=O)c2c(C3CCC3)ccc3cc(C(=O)N[C@@H]4C=CS(=O)(=O)C4)c(=O)[nH]c23)cc1.
What is the InChIKey of 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
The InChIKey is GEWLQZKUSWWZDC-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-29(2,3)19-8-10-20(11-9-19)30-28(35)24-22(17-5-4-6-17)12-7-18-15-23(27(34)32-25(18)24)26(33)31-21-13-14-38(36,37)16-21/h7-15,17,21H,4-6,16H2,1-3H3,(H,30,35)(H,31,33)(H,32,34)/t21-/m1/s1.
What are the key properties of 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide has a molecular weight of 533.65 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(4-tert-butylphenyl)-7-cyclobutyl-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide is sourced from PubChem (CID 176988924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).