ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate

C18H20IN3O2S — CID 140563617

IUPACethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate
SMILESCCOC(=O)c1cc2c(I)cc(-c3cnc(N[C@H](C)CC)s3)cn2c1
InChIInChI=1S/C18H20IN3O2S/c1-4-11(3)21-18-20-8-16(25-18)12-6-14(19)15-7-13(10-22(15)9-12)17(23)24-5-2/h6-11H,4-5H2,1-3H3,(H,20,21)/t11-/m1/s1
InChIKeyYEZARZGVOZBBDN-LLVKDONJSA-N
MW469.35 g/mol
LogP5.05
Rot. Bonds6

About ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate

ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate (PubChem CID 140563617) has the molecular formula C18H20IN3O2S and a molecular weight of 469.35 g/mol. Its IUPAC name is ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate
PubChem CID140563617
Molecular FormulaC18H20IN3O2S
Molecular Weight469.35 g/mol
Exact Mass469.03
IUPAC Nameethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate
SMILESCCOC(=O)c1cc2c(I)cc(-c3cnc(N[C@H](C)CC)s3)cn2c1
InChIInChI=1S/C18H20IN3O2S/c1-4-11(3)21-18-20-8-16(25-18)12-6-14(19)15-7-13(10-22(15)9-12)17(23)24-5-2/h6-11H,4-5H2,1-3H3,(H,20,21)/t11-/m1/s1
InChIKeyYEZARZGVOZBBDN-LLVKDONJSA-N
XLogP5.05
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate with MolForge

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Related Compounds

ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-2-methyl-8-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 58207970
6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-N-ethyl-8-phenylimidazo[1,2-a]pyridine-2-carboxamide
CID 58208015
ethyl 2-methylpyrrolo[2,1-b][1,3]thiazole-6-carboxylate
CID 155060092
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 6-[2-(butylamino)-1,3-thiazol-5-yl]-8-phenylimidazo[1,2-a]pyridine-2-carboxylate
CID 58207910
ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate
CID 68815378
ethyl 6-amino-5-iodopyridine-3-carboxylate
CID 67057368
ethyl 9-bromopyrrolo[1,2-c]quinazoline-2-carboxylate
CID 22756358
ethyl pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
CID 146473667
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 5-iodo-6-[[(2R)-1-(4-iodophenoxy)propan-2-yl]amino]pyridine-3-carboxylate
CID 70296452
ethyl 8-aminoindolizine-2-carboxylate
CID 131575928

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate?
The IUPAC name of ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate (CID 140563617) is ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate is CCOC(=O)c1cc2c(I)cc(-c3cnc(N[C@H](C)CC)s3)cn2c1.
What is the InChIKey of ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate?
The InChIKey is YEZARZGVOZBBDN-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20IN3O2S/c1-4-11(3)21-18-20-8-16(25-18)12-6-14(19)15-7-13(10-22(15)9-12)17(23)24-5-2/h6-11H,4-5H2,1-3H3,(H,20,21)/t11-/m1/s1.
What are the key properties of ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate?
ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate has a molecular weight of 469.35 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[(2R)-butan-2-yl]amino]-1,3-thiazol-5-yl]-8-iodoindolizine-2-carboxylate is sourced from PubChem (CID 140563617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).