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

C32H30FN3O9S2 — CID 166065677

About 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

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 (PubChem CID 166065677) has the molecular formula C32H30FN3O9S2 and a molecular weight of 683.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166065677
• Molecular Formula: C32H30FN3O9S2
• Molecular Weight: 683.74 g/mol
• Exact Mass: 683.14
• IUPAC Name: 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
• SMILES: COC(=O)c1scc(NC(=O)Nc2cc(OCc3cccc4ccn(S(=O)(=O)C5(C)C=CC=CC5)c34)c(OC)cc2F)c1C(=O)OC
• InChI: InChI=1S/C32H30FN3O9S2/c1-32(12-6-5-7-13-32)47(40,41)36-14-11-19-9-8-10-20(27(19)36)17-45-25-16-22(21(33)15-24(25)42-2)34-31(39)35-23-18-46-28(30(38)44-4)26(23)29(37)43-3/h5-12,14-16,18H,13,17H2,1-4H3,(H2,34,35,39)
• InChIKey: YCIUFHRAVCWOMA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 151.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1scc(NC(=O)Nc2cc(OCc3cccc4ccn(S(=O)(=O)C5(C)C=CC=CC5)c34)c(OC)cc2F)c1C(=O)OC.

What is the InChIKey of 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?

The InChIKey is YCIUFHRAVCWOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O9S2/c1-32(12-6-5-7-13-32)47(40,41)36-14-11-19-9-8-10-20(27(19)36)17-45-25-16-22(21(33)15-24(25)42-2)34-31(39)35-23-18-46-28(30(38)44-4)26(23)29(37)43-3/h5-12,14-16,18H,13,17H2,1-4H3,(H2,34,35,39).

What are the key properties of 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?

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 has a molecular weight of 683.74 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166065677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).