6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one

C17H19N3OS — CID 66743831

IUPAC6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one
SMILESO=C1NC2(CCCCCC2)Nc2cc(-c3ccncc3)sc21
InChIInChI=1S/C17H19N3OS/c21-16-15-13(11-14(22-15)12-5-9-18-10-6-12)19-17(20-16)7-3-1-2-4-8-17/h5-6,9-11,19H,1-4,7-8H2,(H,20,21)
InChIKeyFCNATYJSJSHBTN-UHFFFAOYSA-N
MW313.43 g/mol
LogP4.02
Rot. Bonds1

About 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one

6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one (PubChem CID 66743831) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one.

Molecular Properties

Compound Name6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one
PubChem CID66743831
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one
SMILESO=C1NC2(CCCCCC2)Nc2cc(-c3ccncc3)sc21
InChIInChI=1S/C17H19N3OS/c21-16-15-13(11-14(22-15)12-5-9-18-10-6-12)19-17(20-16)7-3-1-2-4-8-17/h5-6,9-11,19H,1-4,7-8H2,(H,20,21)
InChIKeyFCNATYJSJSHBTN-UHFFFAOYSA-N
XLogP4.02
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one?
The IUPAC name of 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one (CID 66743831) is 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one.
What is the SMILES notation for 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one?
The canonical SMILES for 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one is O=C1NC2(CCCCCC2)Nc2cc(-c3ccncc3)sc21.
What is the InChIKey of 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one?
The InChIKey is FCNATYJSJSHBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c21-16-15-13(11-14(22-15)12-5-9-18-10-6-12)19-17(20-16)7-3-1-2-4-8-17/h5-6,9-11,19H,1-4,7-8H2,(H,20,21).
What are the key properties of 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one?
6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one has a molecular weight of 313.43 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-4-ylspiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,1'-cycloheptane]-4-one is sourced from PubChem (CID 66743831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).