tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

C18H17ClN2O3S — CID 30849824

IUPACtert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(-c3cccc(Cl)c3)csc2c1=O
InChIInChI=1S/C18H17ClN2O3S/c1-18(2,3)24-14(22)8-21-10-20-15-13(9-25-16(15)17(21)23)11-5-4-6-12(19)7-11/h4-7,9-10H,8H2,1-3H3
InChIKeyUMTTVURQUZXEKM-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (PubChem CID 30849824) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
PubChem CID30849824
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Nametert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(-c3cccc(Cl)c3)csc2c1=O
InChIInChI=1S/C18H17ClN2O3S/c1-18(2,3)24-14(22)8-21-10-20-15-13(9-25-16(15)17(21)23)11-5-4-6-12(19)7-11/h4-7,9-10H,8H2,1-3H3
InChIKeyUMTTVURQUZXEKM-UHFFFAOYSA-N
XLogP4.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (CID 30849824) is tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is CC(C)(C)OC(=O)Cn1cnc2c(-c3cccc(Cl)c3)csc2c1=O.
What is the InChIKey of tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The InChIKey is UMTTVURQUZXEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-18(2,3)24-14(22)8-21-10-20-15-13(9-25-16(15)17(21)23)11-5-4-6-12(19)7-11/h4-7,9-10H,8H2,1-3H3.
What are the key properties of tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate has a molecular weight of 376.87 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-(3-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 30849824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).