2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide

C18H17FIN3O3S — CID 68918422

IUPAC2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide
SMILESO=C(c1c(Nc2ccc(I)cc2F)sc2ncccc12)N(CCO)CCO
InChIInChI=1S/C18H17FIN3O3S/c19-13-10-11(20)3-4-14(13)22-17-15(12-2-1-5-21-16(12)27-17)18(26)23(6-8-24)7-9-25/h1-5,10,22,24-25H,6-9H2
InChIKeySRDWFRKRSMXTDL-UHFFFAOYSA-N
MW501.32 g/mol
LogP3.21
Rot. Bonds7

About 2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide

2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide (PubChem CID 68918422) has the molecular formula C18H17FIN3O3S and a molecular weight of 501.32 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide
PubChem CID68918422
Molecular FormulaC18H17FIN3O3S
Molecular Weight501.32 g/mol
Exact Mass501.00
IUPAC Name2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide
SMILESO=C(c1c(Nc2ccc(I)cc2F)sc2ncccc12)N(CCO)CCO
InChIInChI=1S/C18H17FIN3O3S/c19-13-10-11(20)3-4-14(13)22-17-15(12-2-1-5-21-16(12)27-17)18(26)23(6-8-24)7-9-25/h1-5,10,22,24-25H,6-9H2
InChIKeySRDWFRKRSMXTDL-UHFFFAOYSA-N
XLogP3.21
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.32
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide (CID 68918422) is 2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide is O=C(c1c(Nc2ccc(I)cc2F)sc2ncccc12)N(CCO)CCO.
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide?
The InChIKey is SRDWFRKRSMXTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FIN3O3S/c19-13-10-11(20)3-4-14(13)22-17-15(12-2-1-5-21-16(12)27-17)18(26)23(6-8-24)7-9-25/h1-5,10,22,24-25H,6-9H2.
What are the key properties of 2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide?
2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide has a molecular weight of 501.32 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 68918422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).