dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate

C24H19F2N3O7S2 — CID 166065889

IUPACdimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(NC(=O)Nc2cc(OCc3ccc(F)c4scnc34)c(OC)cc2F)c1C(=O)OC
InChIInChI=1S/C24H19F2N3O7S2/c1-33-16-6-13(26)14(7-17(16)36-8-11-4-5-12(25)20-19(11)27-10-38-20)28-24(32)29-15-9-37-21(23(31)35-3)18(15)22(30)34-2/h4-7,9-10H,8H2,1-3H3,(H2,28,29,32)
InChIKeySNWBENXGDDAUQT-UHFFFAOYSA-N
MW563.56 g/mol
LogP5.44
Rot. Bonds8

About dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate

dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate (PubChem CID 166065889) has the molecular formula C24H19F2N3O7S2 and a molecular weight of 563.56 g/mol. Its IUPAC name is dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
PubChem CID166065889
Molecular FormulaC24H19F2N3O7S2
Molecular Weight563.56 g/mol
Exact Mass563.06
IUPAC Namedimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(NC(=O)Nc2cc(OCc3ccc(F)c4scnc34)c(OC)cc2F)c1C(=O)OC
InChIInChI=1S/C24H19F2N3O7S2/c1-33-16-6-13(26)14(7-17(16)36-8-11-4-5-12(25)20-19(11)27-10-38-20)28-24(32)29-15-9-37-21(23(31)35-3)18(15)22(30)34-2/h4-7,9-10H,8H2,1-3H3,(H2,28,29,32)
InChIKeySNWBENXGDDAUQT-UHFFFAOYSA-N
XLogP5.44
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-[[2-fluoro-4-methoxy-5-(quinolin-8-ylmethylamino)phenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 175557451
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
dimethyl 4-[[5-(1-benzothiophen-3-ylmethyl)-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 175340647
dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065886
diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate
CID 166066032
2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid
CID 175806517
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
4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid
CID 175557409
3-[5-(1,3-benzothiazol-7-ylmethoxy)-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065783
4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid
CID 175557464
methyl 3-[(2-fluorophenyl)methoxy]thiophene-2-carboxylate
CID 134114884

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate (CID 166065889) is dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate is COC(=O)c1scc(NC(=O)Nc2cc(OCc3ccc(F)c4scnc34)c(OC)cc2F)c1C(=O)OC.
What is the InChIKey of dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The InChIKey is SNWBENXGDDAUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O7S2/c1-33-16-6-13(26)14(7-17(16)36-8-11-4-5-12(25)20-19(11)27-10-38-20)28-24(32)29-15-9-37-21(23(31)35-3)18(15)22(30)34-2/h4-7,9-10H,8H2,1-3H3,(H2,28,29,32).
What are the key properties of dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate has a molecular weight of 563.56 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate is sourced from PubChem (CID 166065889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).