tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate

C17H17IN2O4S — CID 121286754

IUPACtert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
SMILESCc1c(-c2ncco2)sc2c(I)cn(CC(=O)OC(C)(C)C)c(=O)c12
InChIInChI=1S/C17H17IN2O4S/c1-9-12-14(25-13(9)15-19-5-6-23-15)10(18)7-20(16(12)22)8-11(21)24-17(2,3)4/h5-7H,8H2,1-4H3
InChIKeyFKXWDCBEZXBQLC-UHFFFAOYSA-N
MW472.30 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate

tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate (PubChem CID 121286754) has the molecular formula C17H17IN2O4S and a molecular weight of 472.30 g/mol. Its IUPAC name is tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
PubChem CID121286754
Molecular FormulaC17H17IN2O4S
Molecular Weight472.30 g/mol
Exact Mass472.00
IUPAC Nametert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
SMILESCc1c(-c2ncco2)sc2c(I)cn(CC(=O)OC(C)(C)C)c(=O)c12
InChIInChI=1S/C17H17IN2O4S/c1-9-12-14(25-13(9)15-19-5-6-23-15)10(18)7-20(16(12)22)8-11(21)24-17(2,3)4/h5-7H,8H2,1-4H3
InChIKeyFKXWDCBEZXBQLC-UHFFFAOYSA-N
XLogP3.97
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate (CID 121286754) is tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate is Cc1c(-c2ncco2)sc2c(I)cn(CC(=O)OC(C)(C)C)c(=O)c12.
What is the InChIKey of tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate?
The InChIKey is FKXWDCBEZXBQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O4S/c1-9-12-14(25-13(9)15-19-5-6-23-15)10(18)7-20(16(12)22)8-11(21)24-17(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate?
tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate has a molecular weight of 472.30 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-iodo-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate is sourced from PubChem (CID 121286754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).