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

C27H23F3N2O8S — CID 171575846

IUPACdimethyl 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
SMILESCOC(=O)c1scc(NC(=O)Nc2cc3c(cc2F)OCC2(CC2)COc2ccc(F)c(F)c2CO3)c1C(=O)OC
InChIInChI=1S/C27H23F3N2O8S/c1-36-24(33)21-17(10-41-23(21)25(34)37-2)32-26(35)31-16-8-20-19(7-15(16)29)40-12-27(5-6-27)11-39-18-4-3-14(28)22(30)13(18)9-38-20/h3-4,7-8,10H,5-6,9,11-12H2,1-2H3,(H2,31,32,35)
InChIKeyJBDIMALDXCCJOZ-UHFFFAOYSA-N
MW592.55 g/mol
LogP5.51
Rot. Bonds4

About 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

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 (PubChem CID 171575846) has the molecular formula C27H23F3N2O8S and a molecular weight of 592.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID171575846
Molecular FormulaC27H23F3N2O8S
Molecular Weight592.55 g/mol
Exact Mass592.11
IUPAC Namedimethyl 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
SMILESCOC(=O)c1scc(NC(=O)Nc2cc3c(cc2F)OCC2(CC2)COc2ccc(F)c(F)c2CO3)c1C(=O)OC
InChIInChI=1S/C27H23F3N2O8S/c1-36-24(33)21-17(10-41-23(21)25(34)37-2)32-26(35)31-16-8-20-19(7-15(16)29)40-12-27(5-6-27)11-39-18-4-3-14(28)22(30)13(18)9-38-20/h3-4,7-8,10H,5-6,9,11-12H2,1-2H3,(H2,31,32,35)
InChIKeyJBDIMALDXCCJOZ-UHFFFAOYSA-N
XLogP5.51
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
dimethyl 4-[[5-(6-chloroindol-1-yl)sulfonyl-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065886
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
4-[[5-[cyclopropyl-[(6-ethoxy-2,3-difluorophenyl)methyl]amino]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylic acid
CID 175557409
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
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate
CID 103714210
methyl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131033
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate
CID 62786661
methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100069

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1scc(NC(=O)Nc2cc3c(cc2F)OCC2(CC2)COc2ccc(F)c(F)c2CO3)c1C(=O)OC.
What is the InChIKey of 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?
The InChIKey is JBDIMALDXCCJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O8S/c1-36-24(33)21-17(10-41-23(21)25(34)37-2)32-26(35)31-16-8-20-19(7-15(16)29)40-12-27(5-6-27)11-39-18-4-3-14(28)22(30)13(18)9-38-20/h3-4,7-8,10H,5-6,9,11-12H2,1-2H3,(H2,31,32,35).
What are the key properties of 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?
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 has a molecular weight of 592.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171575846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).