methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate

C18H17FN2O3S — CID 6625330

IUPACmethyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sccc2n1C(C)C(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O3S/c1-11(17(22)20(2)13-6-4-12(19)5-7-13)21-14-8-9-25-16(14)10-15(21)18(23)24-3/h4-11H,1-3H3
InChIKeyXEYVIGGCQVJNHM-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.85
Rot. Bonds4

About methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate

methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 6625330) has the molecular formula C18H17FN2O3S and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID6625330
Molecular FormulaC18H17FN2O3S
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sccc2n1C(C)C(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O3S/c1-11(17(22)20(2)13-6-4-12(19)5-7-13)21-14-8-9-25-16(14)10-15(21)18(23)24-3/h4-11H,1-3H3
InChIKeyXEYVIGGCQVJNHM-UHFFFAOYSA-N
XLogP3.85
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate (CID 6625330) is methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2sccc2n1C(C)C(=O)N(C)c1ccc(F)cc1.
What is the InChIKey of methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is XEYVIGGCQVJNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S/c1-11(17(22)20(2)13-6-4-12(19)5-7-13)21-14-8-9-25-16(14)10-15(21)18(23)24-3/h4-11H,1-3H3.
What are the key properties of methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate?
methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 6625330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).