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

C23H25N3O5S — CID 176988604

IUPAC8-N,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
SMILESO=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc2ccc(C3CCC3)c(C(=O)NC3CCC3)c2[nH]c1=O
InChIInChI=1S/C23H25N3O5S/c27-21(25-16-9-10-32(30,31)12-16)18-11-14-7-8-17(13-3-1-4-13)19(20(14)26-22(18)28)23(29)24-15-5-2-6-15/h7-11,13,15-16H,1-6,12H2,(H,24,29)(H,25,27)(H,26,28)/t16-/m1/s1
InChIKeyDMHGRWIGGXPQBP-MRXNPFEDSA-N
MW455.54 g/mol
LogP2.12
Rot. Bonds5

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

8-N,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide (PubChem CID 176988604) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 8-N,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
PubChem CID176988604
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name8-N,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
SMILESO=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc2ccc(C3CCC3)c(C(=O)NC3CCC3)c2[nH]c1=O
InChIInChI=1S/C23H25N3O5S/c27-21(25-16-9-10-32(30,31)12-16)18-11-14-7-8-17(13-3-1-4-13)19(20(14)26-22(18)28)23(29)24-15-5-2-6-15/h7-11,13,15-16H,1-6,12H2,(H,24,29)(H,25,27)(H,26,28)/t16-/m1/s1
InChIKeyDMHGRWIGGXPQBP-MRXNPFEDSA-N
XLogP2.12
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-N,7-di(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,7-di(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,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide (CID 176988604) is 8-N,7-di(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,7-di(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,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide is O=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc2ccc(C3CCC3)c(C(=O)NC3CCC3)c2[nH]c1=O.
What is the InChIKey of 8-N,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
The InChIKey is DMHGRWIGGXPQBP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N3O5S/c27-21(25-16-9-10-32(30,31)12-16)18-11-14-7-8-17(13-3-1-4-13)19(20(14)26-22(18)28)23(29)24-15-5-2-6-15/h7-11,13,15-16H,1-6,12H2,(H,24,29)(H,25,27)(H,26,28)/t16-/m1/s1.
What are the key properties of 8-N,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
8-N,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide has a molecular weight of 455.54 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,7-di(cyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide is sourced from PubChem (CID 176988604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).