tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate

C19H18FIN2O3S — CID 135382834

IUPACtert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate
SMILESCOc1ccc2c(C(=O)OC(C)(C)C)c(Nc3ccc(I)cc3F)sc2n1
InChIInChI=1S/C19H18FIN2O3S/c1-19(2,3)26-18(24)15-11-6-8-14(25-4)23-16(11)27-17(15)22-13-7-5-10(21)9-12(13)20/h5-9,22H,1-4H3
InChIKeyNFVWLJNVWXKBCM-UHFFFAOYSA-N
MW500.33 g/mol
LogP5.75
Rot. Bonds4

About tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate

tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate (PubChem CID 135382834) has the molecular formula C19H18FIN2O3S and a molecular weight of 500.33 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate
PubChem CID135382834
Molecular FormulaC19H18FIN2O3S
Molecular Weight500.33 g/mol
Exact Mass500.01
IUPAC Nametert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate
SMILESCOc1ccc2c(C(=O)OC(C)(C)C)c(Nc3ccc(I)cc3F)sc2n1
InChIInChI=1S/C19H18FIN2O3S/c1-19(2,3)26-18(24)15-11-6-8-14(25-4)23-16(11)27-17(15)22-13-7-5-10(21)9-12(13)20/h5-9,22H,1-4H3
InChIKeyNFVWLJNVWXKBCM-UHFFFAOYSA-N
XLogP5.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.33
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]azetidin-3-yl]methyl]carbamate
CID 68918287
2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid
CID 66853447
tert-butyl 2-(2-fluoro-4-iodoanilino)benzoate
CID 154151526
4-tert-butyl-2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carboxylic acid
CID 135382524
tert-butyl N-[(3R)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridine-3-carbonyl]pyrrolidin-3-yl]carbamate
CID 68917503
2-(2-fluoro-4-iodoanilino)-N,N-bis(2-hydroxyethyl)thieno[2,3-b]pyridine-3-carboxamide
CID 68918422
tert-butyl 2-(2-fluoro-4-methylanilino)-6-methyl-7H-thieno[2,3-b]azepine-3-carboxylate
CID 170132108
[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-[(3S,4S)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone
CID 67310289
[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]methanone
CID 67312240
[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 24739365
tert-butyl N-[(3S)-1-[2-(2-fluoro-4-iodoanilino)thieno[2,3-b]pyridin-3-yl]sulfonylpyrrolidin-3-yl]carbamate
CID 25207541
tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate
CID 67083644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate (CID 135382834) is tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate is COc1ccc2c(C(=O)OC(C)(C)C)c(Nc3ccc(I)cc3F)sc2n1.
What is the InChIKey of tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate?
The InChIKey is NFVWLJNVWXKBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FIN2O3S/c1-19(2,3)26-18(24)15-11-6-8-14(25-4)23-16(11)27-17(15)22-13-7-5-10(21)9-12(13)20/h5-9,22H,1-4H3.
What are the key properties of tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate?
tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate has a molecular weight of 500.33 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluoro-4-iodoanilino)-6-methoxythieno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 135382834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).