2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine

C14H14N2S — CID 139763459

IUPAC2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine
SMILESCCc1ncc2c(n1)-c1ccccc1SCC2
InChIInChI=1S/C14H14N2S/c1-2-13-15-9-10-7-8-17-12-6-4-3-5-11(12)14(10)16-13/h3-6,9H,2,7-8H2,1H3
InChIKeyPFFDSPQKFLRDQE-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.35
Rot. Bonds1

About 2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine

2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine (PubChem CID 139763459) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine.

Molecular Properties

Compound Name2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine
PubChem CID139763459
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine
SMILESCCc1ncc2c(n1)-c1ccccc1SCC2
InChIInChI=1S/C14H14N2S/c1-2-13-15-9-10-7-8-17-12-6-4-3-5-11(12)14(10)16-13/h3-6,9H,2,7-8H2,1H3
InChIKeyPFFDSPQKFLRDQE-UHFFFAOYSA-N
XLogP3.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine?
The IUPAC name of 2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine (CID 139763459) is 2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine.
What is the SMILES notation for 2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine?
The canonical SMILES for 2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine is CCc1ncc2c(n1)-c1ccccc1SCC2.
What is the InChIKey of 2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine?
The InChIKey is PFFDSPQKFLRDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-2-13-15-9-10-7-8-17-12-6-4-3-5-11(12)14(10)16-13/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine?
2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine has a molecular weight of 242.35 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidine is sourced from PubChem (CID 139763459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).