methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate

C22H17FN4O3S — CID 71224446

IUPACmethyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12
InChIInChI=1S/C22H17FN4O3S/c1-30-21(28)16-10-25-20(24)18-17(11-31-19(16)18)12-5-7-14(8-6-12)26-22(29)27-15-4-2-3-13(23)9-15/h2-11H,1H3,(H2,24,25)(H2,26,27,29)
InChIKeyIEOZKFOTQDISIK-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.12
Rot. Bonds4

About methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate

methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 71224446) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
PubChem CID71224446
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC Namemethyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12
InChIInChI=1S/C22H17FN4O3S/c1-30-21(28)16-10-25-20(24)18-17(11-31-19(16)18)12-5-7-14(8-6-12)26-22(29)27-15-4-2-3-13(23)9-15/h2-11H,1H3,(H2,24,25)(H2,26,27,29)
InChIKeyIEOZKFOTQDISIK-UHFFFAOYSA-N
XLogP5.12
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate (CID 71224446) is methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate is COC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12.
What is the InChIKey of methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is IEOZKFOTQDISIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c1-30-21(28)16-10-25-20(24)18-17(11-31-19(16)18)12-5-7-14(8-6-12)26-22(29)27-15-4-2-3-13(23)9-15/h2-11H,1H3,(H2,24,25)(H2,26,27,29).
What are the key properties of methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate?
methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[4-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 71224446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).