methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C24H22FN3O4S — CID 134015748

IUPACmethyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)c1ccc(OC)cc1
InChIInChI=1S/C24H22FN3O4S/c1-14-19-12-21(33-24(19)28(27-14)17-8-6-16(25)7-9-17)23(30)26-20(13-22(29)32-3)15-4-10-18(31-2)11-5-15/h4-12,20H,13H2,1-3H3,(H,26,30)
InChIKeySLJAPDKZTXICOA-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.58
Rot. Bonds7

About methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 134015748) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID134015748
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Namemethyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)c1ccc(OC)cc1
InChIInChI=1S/C24H22FN3O4S/c1-14-19-12-21(33-24(19)28(27-14)17-8-6-16(25)7-9-17)23(30)26-20(13-22(29)32-3)15-4-10-18(31-2)11-5-15/h4-12,20H,13H2,1-3H3,(H,26,30)
InChIKeySLJAPDKZTXICOA-UHFFFAOYSA-N
XLogP4.58
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 134015748) is methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)CC(NC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is SLJAPDKZTXICOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-14-19-12-21(33-24(19)28(27-14)17-8-6-16(25)7-9-17)23(30)26-20(13-22(29)32-3)15-4-10-18(31-2)11-5-15/h4-12,20H,13H2,1-3H3,(H,26,30).
What are the key properties of methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 467.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 134015748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).