2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol

C16H19N3OS — CID 139219706

IUPAC2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol
SMILESCCc1nc(NCCO)c2c(n1)-c1ccccc1SCC2
InChIInChI=1S/C16H19N3OS/c1-2-14-18-15-11-5-3-4-6-13(11)21-10-7-12(15)16(19-14)17-8-9-20/h3-6,20H,2,7-10H2,1H3,(H,17,18,19)
InChIKeyBWPQPCKQWUQIMR-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.76
Rot. Bonds4

About 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol

2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol (PubChem CID 139219706) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol
PubChem CID139219706
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol
SMILESCCc1nc(NCCO)c2c(n1)-c1ccccc1SCC2
InChIInChI=1S/C16H19N3OS/c1-2-14-18-15-11-5-3-4-6-13(11)21-10-7-12(15)16(19-14)17-8-9-20/h3-6,20H,2,7-10H2,1H3,(H,17,18,19)
InChIKeyBWPQPCKQWUQIMR-UHFFFAOYSA-N
XLogP2.76
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol?
The IUPAC name of 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol (CID 139219706) is 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol.
What is the SMILES notation for 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol?
The canonical SMILES for 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol is CCc1nc(NCCO)c2c(n1)-c1ccccc1SCC2.
What is the InChIKey of 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol?
The InChIKey is BWPQPCKQWUQIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-14-18-15-11-5-3-4-6-13(11)21-10-7-12(15)16(19-14)17-8-9-20/h3-6,20H,2,7-10H2,1H3,(H,17,18,19).
What are the key properties of 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol?
2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol has a molecular weight of 301.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol is sourced from PubChem (CID 139219706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).