dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate

C26H23FN4O6S — CID 175557451

IUPACdimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(NC(=O)Nc2cc(NCc3cccc4cccnc34)c(OC)cc2F)c1C(=O)OC
InChIInChI=1S/C26H23FN4O6S/c1-35-20-10-16(27)17(11-18(20)29-12-15-7-4-6-14-8-5-9-28-22(14)15)30-26(34)31-19-13-38-23(25(33)37-3)21(19)24(32)36-2/h4-11,13,29H,12H2,1-3H3,(H2,30,31,34)
InChIKeyFXZFBYBVIJKCPH-UHFFFAOYSA-N
MW538.56 g/mol
LogP5.27
Rot. Bonds8

About dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate

dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate (PubChem CID 175557451) has the molecular formula C26H23FN4O6S and a molecular weight of 538.56 g/mol. Its IUPAC name is dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate
PubChem CID175557451
Molecular FormulaC26H23FN4O6S
Molecular Weight538.56 g/mol
Exact Mass538.13
IUPAC Namedimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(NC(=O)Nc2cc(NCc3cccc4cccnc34)c(OC)cc2F)c1C(=O)OC
InChIInChI=1S/C26H23FN4O6S/c1-35-20-10-16(27)17(11-18(20)29-12-15-7-4-6-14-8-5-9-28-22(14)15)30-26(34)31-19-13-38-23(25(33)37-3)21(19)24(32)36-2/h4-11,13,29H,12H2,1-3H3,(H2,30,31,34)
InChIKeyFXZFBYBVIJKCPH-UHFFFAOYSA-N
XLogP5.27
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-[[2-fluoro-4-methoxy-5-[(2-methylquinolin-8-yl)methoxy]phenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065877
dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 175340647
dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065889
methyl 2-(quinolin-8-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 81435793
2-(5-fluoro-2-methoxyphenyl)-N-quinolin-8-ylacetamide
CID 110767221
2-ethoxy-N-(quinolin-8-ylmethyl)aniline
CID 28612848
5-methoxy-2-[(quinolin-8-ylamino)methyl]phenol
CID 61268574
N-(4-chloro-2-fluorophenyl)-2-quinolin-8-ylacetamide
CID 24663705
N'-(2,5-difluorophenyl)-N-(quinolin-8-ylmethyl)oxamide
CID 86864531
2-methoxy-N-(quinolin-8-ylmethyl)acetamide
CID 47468683
2-fluoro-4-(quinolin-8-ylmethylamino)benzoic acid
CID 147944302
6-[(2-methoxyphenyl)methylamino]-2-methyl-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109370264

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate (CID 175557451) is dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate is COC(=O)c1scc(NC(=O)Nc2cc(NCc3cccc4cccnc34)c(OC)cc2F)c1C(=O)OC.
What is the InChIKey of dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The InChIKey is FXZFBYBVIJKCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O6S/c1-35-20-10-16(27)17(11-18(20)29-12-15-7-4-6-14-8-5-9-28-22(14)15)30-26(34)31-19-13-38-23(25(33)37-3)21(19)24(32)36-2/h4-11,13,29H,12H2,1-3H3,(H2,30,31,34).
What are the key properties of dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate has a molecular weight of 538.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate is sourced from PubChem (CID 175557451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).