methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate

C22H17FN4O3S — CID 121267869

IUPACmethyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4ccccc4F)ccc3s2)c1
InChIInChI=1S/C22H17FN4O3S/c1-30-21(28)13-9-15(20(24)25-11-13)19-10-12-8-14(6-7-18(12)31-19)26-22(29)27-17-5-3-2-4-16(17)23/h2-11H,1H3,(H2,24,25)(H2,26,27,29)
InChIKeyOOQTVBOFLACKQI-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.12
Rot. Bonds4

About methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate

methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (PubChem CID 121267869) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
PubChem CID121267869
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC Namemethyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4ccccc4F)ccc3s2)c1
InChIInChI=1S/C22H17FN4O3S/c1-30-21(28)13-9-15(20(24)25-11-13)19-10-12-8-14(6-7-18(12)31-19)26-22(29)27-17-5-3-2-4-16(17)23/h2-11H,1H3,(H2,24,25)(H2,26,27,29)
InChIKeyOOQTVBOFLACKQI-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 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (CID 121267869) is methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4ccccc4F)ccc3s2)c1.
What is the InChIKey of methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The InChIKey is OOQTVBOFLACKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c1-30-21(28)13-9-15(20(24)25-11-13)19-10-12-8-14(6-7-18(12)31-19)26-22(29)27-17-5-3-2-4-16(17)23/h2-11H,1H3,(H2,24,25)(H2,26,27,29).
What are the key properties of methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
methyl 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-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 6-amino-5-[5-[(2-fluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 121267869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).