6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide

C55H66N8O6S2 — CID 87881459

IUPAC6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCSCC4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCc4ccsc4)c3CC)c2cc1OCC
InChIInChI=1S/C28H32N4O3S.C27H34N4O3S/c1-4-20-19(15-30-14-18-10-11-36-17-18)8-7-9-23(20)32-27-21-12-25(34-5-2)26(35-6-3)13-24(21)31-16-22(27)28(29)33;1-4-19-18(17-31-10-12-35-13-11-31)8-7-9-22(19)30-26-20-14-24(33-5-2)25(34-6-3)15-23(20)29-16-21(26)27(28)32/h7-13,16-17,30H,4-6,14-15H2,1-3H3,(H2,29,33)(H,31,32);7-9,14-16H,4-6,10-13,17H2,1-3H3,(H2,28,32)(H,29,30)
InChIKeyGVDZZUPGSQUYNY-UHFFFAOYSA-N
MW999.32 g/mol
LogP10.77
Rot. Bonds22

About 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide

6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide (PubChem CID 87881459) has the molecular formula C55H66N8O6S2 and a molecular weight of 999.32 g/mol. Its IUPAC name is 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide
PubChem CID87881459
Molecular FormulaC55H66N8O6S2
Molecular Weight999.32 g/mol
Exact Mass998.45
IUPAC Name6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCSCC4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCc4ccsc4)c3CC)c2cc1OCC
InChIInChI=1S/C28H32N4O3S.C27H34N4O3S/c1-4-20-19(15-30-14-18-10-11-36-17-18)8-7-9-23(20)32-27-21-12-25(34-5-2)26(35-6-3)13-24(21)31-16-22(27)28(29)33;1-4-19-18(17-31-10-12-35-13-11-31)8-7-9-22(19)30-26-20-14-24(33-5-2)25(34-6-3)15-23(20)29-16-21(26)27(28)32/h7-13,16-17,30H,4-6,14-15H2,1-3H3,(H2,29,33)(H,31,32);7-9,14-16H,4-6,10-13,17H2,1-3H3,(H2,28,32)(H,29,30)
InChIKeyGVDZZUPGSQUYNY-UHFFFAOYSA-N
XLogP10.77
TPSA188.21 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.32
LogP ≤ 510.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide?
The IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide (CID 87881459) is 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide.
What is the SMILES notation for 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide?
The canonical SMILES for 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCSCC4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCc4ccsc4)c3CC)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide?
The InChIKey is GVDZZUPGSQUYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S.C27H34N4O3S/c1-4-20-19(15-30-14-18-10-11-36-17-18)8-7-9-23(20)32-27-21-12-25(34-5-2)26(35-6-3)13-24(21)31-16-22(27)28(29)33;1-4-19-18(17-31-10-12-35-13-11-31)8-7-9-22(19)30-26-20-14-24(33-5-2)25(34-6-3)15-23(20)29-16-21(26)27(28)32/h7-13,16-17,30H,4-6,14-15H2,1-3H3,(H2,29,33)(H,31,32);7-9,14-16H,4-6,10-13,17H2,1-3H3,(H2,28,32)(H,29,30).
What are the key properties of 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide?
6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide has a molecular weight of 999.32 g/mol, XLogP of 10.77, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-4-[2-ethyl-3-(thiomorpholin-4-ylmethyl)anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(thiophen-3-ylmethylamino)methyl]anilino]quinoline-3-carboxamide is sourced from PubChem (CID 87881459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).