ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate

C16H22N2O3S — CID 939696

IUPACethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC1(CCCCCC1)NC2=O
InChIInChI=1S/C16H22N2O3S/c1-3-21-15(20)13-12-11(10(2)22-13)14(19)18-16(17-12)8-6-4-5-7-9-16/h17H,3-9H2,1-2H3,(H,18,19)
InChIKeyRRFTZHGCFIRVKX-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.44
Rot. Bonds2

About ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate

ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate (PubChem CID 939696) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate
PubChem CID939696
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nameethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC1(CCCCCC1)NC2=O
InChIInChI=1S/C16H22N2O3S/c1-3-21-15(20)13-12-11(10(2)22-13)14(19)18-16(17-12)8-6-4-5-7-9-16/h17H,3-9H2,1-2H3,(H,18,19)
InChIKeyRRFTZHGCFIRVKX-UHFFFAOYSA-N
XLogP3.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate (CID 939696) is ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate is CCOC(=O)c1sc(C)c2c1NC1(CCCCCC1)NC2=O.
What is the InChIKey of ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate?
The InChIKey is RRFTZHGCFIRVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-3-21-15(20)13-12-11(10(2)22-13)14(19)18-16(17-12)8-6-4-5-7-9-16/h17H,3-9H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate?
ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate is sourced from PubChem (CID 939696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).