3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine

C17H16FIN4O2S2 — CID 25207538

IUPAC3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine
SMILESNCC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C17H16FIN4O2S2/c18-13-6-11(19)3-4-14(13)22-17-15(12-2-1-5-21-16(12)26-17)27(24,25)23-8-10(7-20)9-23/h1-6,10,22H,7-9,20H2
InChIKeyMWKSHKHKIVTZHO-UHFFFAOYSA-N
MW518.38 g/mol
LogP3.36
Rot. Bonds5

About 3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine

3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine (PubChem CID 25207538) has the molecular formula C17H16FIN4O2S2 and a molecular weight of 518.38 g/mol. Its IUPAC name is 3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine
PubChem CID25207538
Molecular FormulaC17H16FIN4O2S2
Molecular Weight518.38 g/mol
Exact Mass517.97
IUPAC Name3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine
SMILESNCC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1
InChIInChI=1S/C17H16FIN4O2S2/c18-13-6-11(19)3-4-14(13)22-17-15(12-2-1-5-21-16(12)26-17)27(24,25)23-8-10(7-20)9-23/h1-6,10,22H,7-9,20H2
InChIKeyMWKSHKHKIVTZHO-UHFFFAOYSA-N
XLogP3.36
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
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 3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine?
The IUPAC name of 3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine (CID 25207538) is 3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine.
What is the SMILES notation for 3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine?
The canonical SMILES for 3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine is NCC1CN(S(=O)(=O)c2c(Nc3ccc(I)cc3F)sc3ncccc23)C1.
What is the InChIKey of 3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine?
The InChIKey is MWKSHKHKIVTZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FIN4O2S2/c18-13-6-11(19)3-4-14(13)22-17-15(12-2-1-5-21-16(12)26-17)27(24,25)23-8-10(7-20)9-23/h1-6,10,22H,7-9,20H2.
What are the key properties of 3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine?
3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine has a molecular weight of 518.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)azetidin-1-yl]sulfonyl-N-(2-fluoro-4-iodophenyl)thieno[2,3-b]pyridin-2-amine is sourced from PubChem (CID 25207538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).