dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate

C24H19ClFN3O8S2 — CID 166065886

IUPACdimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(NC(=O)Nc2cc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c(OC)cc2F)c1C(=O)OC
InChIInChI=1S/C24H19ClFN3O8S2/c1-35-18-9-14(26)15(10-19(18)39(33,34)29-7-6-12-4-5-13(25)8-17(12)29)27-24(32)28-16-11-38-21(23(31)37-3)20(16)22(30)36-2/h4-11H,1-3H3,(H2,27,28,32)
InChIKeyAWYQLIOUQFVSDP-UHFFFAOYSA-N
MW596.01 g/mol
LogP4.96
Rot. Bonds7

About dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate

dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate (PubChem CID 166065886) has the molecular formula C24H19ClFN3O8S2 and a molecular weight of 596.01 g/mol. Its IUPAC name is dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
PubChem CID166065886
Molecular FormulaC24H19ClFN3O8S2
Molecular Weight596.01 g/mol
Exact Mass595.03
IUPAC Namedimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(NC(=O)Nc2cc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c(OC)cc2F)c1C(=O)OC
InChIInChI=1S/C24H19ClFN3O8S2/c1-35-18-9-14(26)15(10-19(18)39(33,34)29-7-6-12-4-5-13(25)8-17(12)29)27-24(32)28-16-11-38-21(23(31)37-3)20(16)22(30)36-2/h4-11H,1-3H3,(H2,27,28,32)
InChIKeyAWYQLIOUQFVSDP-UHFFFAOYSA-N
XLogP4.96
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.01
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate with MolForge

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Related Compounds

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-[[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
3-[5-(5-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic acid
CID 166065670
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
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
2-(3-chlorophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250506
4-chloro-N-(2-fluoro-4,5-dimethoxyphenyl)benzamide
CID 56782948
methyl 2-(5-chloro-2-fluoroanilino)-2-oxoacetate
CID 112616665
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 43443083
1-(5-chloro-2-methoxyphenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 970503

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate (CID 166065886) is dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate is COC(=O)c1scc(NC(=O)Nc2cc(S(=O)(=O)n3ccc4ccc(Cl)cc43)c(OC)cc2F)c1C(=O)OC.
What is the InChIKey of dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
The InChIKey is AWYQLIOUQFVSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O8S2/c1-35-18-9-14(26)15(10-19(18)39(33,34)29-7-6-12-4-5-13(25)8-17(12)29)27-24(32)28-16-11-38-21(23(31)37-3)20(16)22(30)36-2/h4-11H,1-3H3,(H2,27,28,32).
What are the key properties of dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate?
dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate has a molecular weight of 596.01 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate is sourced from PubChem (CID 166065886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).