methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate

C14H12N4O4S — CID 164543068

IUPACmethyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)c2cn(CO)c3ncccc23)sc1N
InChIInChI=1S/C14H12N4O4S/c1-22-14(21)9-11(15)23-13(17-9)10(20)8-5-18(6-19)12-7(8)3-2-4-16-12/h2-5,19H,6,15H2,1H3
InChIKeyJBIXQWAIQKXDDL-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.04
Rot. Bonds4

About methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 164543068) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID164543068
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Namemethyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(=O)c2cn(CO)c3ncccc23)sc1N
InChIInChI=1S/C14H12N4O4S/c1-22-14(21)9-11(15)23-13(17-9)10(20)8-5-18(6-19)12-7(8)3-2-4-16-12/h2-5,19H,6,15H2,1H3
InChIKeyJBIXQWAIQKXDDL-UHFFFAOYSA-N
XLogP1.04
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-2-(2-chlorobenzoyl)-1,3-thiazole-4-carboxylate
CID 69145203
methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
CID 58719772
N-(2-methoxyethyl)-1-propylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162969
1-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanone
CID 2768415
methyl 1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 134177975
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
methyl 4-[3-(hydroxymethyl)pyrrolo[2,3-b]pyridin-1-yl]butanoate
CID 66416051
methyl 5-amino-2-bromo-1,3-thiazole-4-carboxylate
CID 74890602
N-(3,4-dimethoxyphenyl)-1-ethylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162905
1-[1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 118567251
ethane;methyl 3-aminopyridine-2-carboxylate
CID 168887245
methyl 5-amino-1-(quinolin-8-ylmethyl)imidazole-4-carboxylate
CID 103545848

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 164543068) is methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(=O)c2cn(CO)c3ncccc23)sc1N.
What is the InChIKey of methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JBIXQWAIQKXDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-22-14(21)9-11(15)23-13(17-9)10(20)8-5-18(6-19)12-7(8)3-2-4-16-12/h2-5,19H,6,15H2,1H3.
What are the key properties of methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 332.34 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 164543068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).