dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate

C25H21FN2O6S2 — CID 175340647

IUPACdimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(NC(=O)Nc2cc(Cc3csc4ccccc34)c(OC)cc2F)c1C(=O)OC
InChIInChI=1S/C25H21FN2O6S2/c1-32-19-10-16(26)17(9-13(19)8-14-11-35-20-7-5-4-6-15(14)20)27-25(31)28-18-12-36-22(24(30)34-3)21(18)23(29)33-2/h4-7,9-12H,8H2,1-3H3,(H2,27,28,31)
InChIKeyLHXLAFOBKXTZME-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.92
Rot. Bonds7

About dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate

dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate (PubChem CID 175340647) has the molecular formula C25H21FN2O6S2 and a molecular weight of 528.58 g/mol. Its IUPAC name is dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
PubChem CID175340647
Molecular FormulaC25H21FN2O6S2
Molecular Weight528.58 g/mol
Exact Mass528.08
IUPAC Namedimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(NC(=O)Nc2cc(Cc3csc4ccccc34)c(OC)cc2F)c1C(=O)OC
InChIInChI=1S/C25H21FN2O6S2/c1-32-19-10-16(26)17(9-13(19)8-14-11-35-20-7-5-4-6-15(14)20)27-25(31)28-18-12-36-22(24(30)34-3)21(18)23(29)33-2/h4-7,9-12H,8H2,1-3H3,(H2,27,28,31)
InChIKeyLHXLAFOBKXTZME-UHFFFAOYSA-N
XLogP5.92
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 175557451
dimethyl 4-[[2-fluoro-4-methoxy-5-[(2-methylquinolin-8-yl)methoxy]phenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065877
dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065889
dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065886
2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 114965683
dimethyl 4-[[2-fluoro-4-methoxy-5-[[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylindol-7-yl]methoxy]phenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065677
2-(1-benzothiophen-3-yl)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 81299144
dimethyl 4-[(5,6,17-trifluorospiro[2,10,14-trioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-12,1'-cyclopropane]-18-yl)carbamoylamino]thiophene-2,3-dicarboxylate
CID 171575846
N-(5-ethylsulfonyl-2-methoxyphenyl)-1-benzothiophene-3-carboxamide
CID 3162269
2-(1-benzothiophen-3-yl)-1-(3-methoxyphenyl)ethanone
CID 63739162
3-[2-(3,4-dimethoxyphenyl)prop-2-enyl]-1-benzothiophene
CID 141154304
N-[2-(1-benzothiophen-3-yl)ethyl]-2,3,4,5-tetrafluorobenzamide
CID 112837021

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate (CID 175340647) is dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate is COC(=O)c1scc(NC(=O)Nc2cc(Cc3csc4ccccc34)c(OC)cc2F)c1C(=O)OC.
What is the InChIKey of dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The InChIKey is LHXLAFOBKXTZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S2/c1-32-19-10-16(26)17(9-13(19)8-14-11-35-20-7-5-4-6-15(14)20)27-25(31)28-18-12-36-22(24(30)34-3)21(18)23(29)33-2/h4-7,9-12H,8H2,1-3H3,(H2,27,28,31).
What are the key properties of dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate has a molecular weight of 528.58 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate is sourced from PubChem (CID 175340647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).