methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate

C25H23FN2O5S2 — CID 134521976

IUPACmethyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(O)(O)C4)ccc23)cs1
InChIInChI=1S/C25H23FN2O5S2/c1-33-25(30)23-11-16(13-34-23)21-12-28(19-5-3-17(26)4-6-19)22-10-15(2-7-20(21)22)24(29)27-18-8-9-35(31,32)14-18/h2-7,10-13,18,31-32H,8-9,14H2,1H3,(H,27,29)
InChIKeyZHMDQONHWPQVGT-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.54
Rot. Bonds5

About methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate

methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate (PubChem CID 134521976) has the molecular formula C25H23FN2O5S2 and a molecular weight of 514.60 g/mol. Its IUPAC name is methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate
PubChem CID134521976
Molecular FormulaC25H23FN2O5S2
Molecular Weight514.60 g/mol
Exact Mass514.10
IUPAC Namemethyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(O)(O)C4)ccc23)cs1
InChIInChI=1S/C25H23FN2O5S2/c1-33-25(30)23-11-16(13-34-23)21-12-28(19-5-3-17(26)4-6-19)22-10-15(2-7-20(21)22)24(29)27-18-8-9-35(31,32)14-18/h2-7,10-13,18,31-32H,8-9,14H2,1H3,(H,27,29)
InChIKeyZHMDQONHWPQVGT-UHFFFAOYSA-N
XLogP5.54
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate (CID 134521976) is methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate is COC(=O)c1cc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(O)(O)C4)ccc23)cs1.
What is the InChIKey of methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate?
The InChIKey is ZHMDQONHWPQVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5S2/c1-33-25(30)23-11-16(13-34-23)21-12-28(19-5-3-17(26)4-6-19)22-10-15(2-7-20(21)22)24(29)27-18-8-9-35(31,32)14-18/h2-7,10-13,18,31-32H,8-9,14H2,1H3,(H,27,29).
What are the key properties of methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate?
methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(1,1-dihydroxythiolan-3-yl)carbamoyl]-1-(4-fluorophenyl)indol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 134521976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).