[(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate

C20H18FIN4O4S — CID 174640499

IUPAC[(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate
SMILESO=C(c1c(Nc2ccc(I)cc2F)sc2ncccc12)[C@H](O)OC(=O)N1CCNCC1
InChIInChI=1S/C20H18FIN4O4S/c21-13-10-11(22)3-4-14(13)25-18-15(12-2-1-5-24-17(12)31-18)16(27)19(28)30-20(29)26-8-6-23-7-9-26/h1-5,10,19,23,25,28H,6-9H2/t19-/m1/s1
InChIKeyAQEKYNUWYCOPBN-LJQANCHMSA-N
MW556.36 g/mol
LogP3.33
Rot. Bonds5

About [(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate

[(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate (PubChem CID 174640499) has the molecular formula C20H18FIN4O4S and a molecular weight of 556.36 g/mol. Its IUPAC name is [(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate
PubChem CID174640499
Molecular FormulaC20H18FIN4O4S
Molecular Weight556.36 g/mol
Exact Mass556.01
IUPAC Name[(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate
SMILESO=C(c1c(Nc2ccc(I)cc2F)sc2ncccc12)[C@H](O)OC(=O)N1CCNCC1
InChIInChI=1S/C20H18FIN4O4S/c21-13-10-11(22)3-4-14(13)25-18-15(12-2-1-5-24-17(12)31-18)16(27)19(28)30-20(29)26-8-6-23-7-9-26/h1-5,10,19,23,25,28H,6-9H2/t19-/m1/s1
InChIKeyAQEKYNUWYCOPBN-LJQANCHMSA-N
XLogP3.33
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.36
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate?
The IUPAC name of [(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate (CID 174640499) is [(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate.
What is the SMILES notation for [(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate?
The canonical SMILES for [(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate is O=C(c1c(Nc2ccc(I)cc2F)sc2ncccc12)[C@H](O)OC(=O)N1CCNCC1.
What is the InChIKey of [(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate?
The InChIKey is AQEKYNUWYCOPBN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18FIN4O4S/c21-13-10-11(22)3-4-14(13)25-18-15(12-2-1-5-24-17(12)31-18)16(27)19(28)30-20(29)26-8-6-23-7-9-26/h1-5,10,19,23,25,28H,6-9H2/t19-/m1/s1.
What are the key properties of [(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate?
[(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate has a molecular weight of 556.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-1-hydroxy-2-oxoethyl] piperazine-1-carboxylate is sourced from PubChem (CID 174640499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).