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

C17H21N3OS — CID 139219715

IUPAC2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol
SMILESCCc1nc2c(c(N(C)CCO)n1)CCSc1ccccc1-2
InChIInChI=1S/C17H21N3OS/c1-3-15-18-16-12-6-4-5-7-14(12)22-11-8-13(16)17(19-15)20(2)9-10-21/h4-7,21H,3,8-11H2,1-2H3
InChIKeyREYRUHLIRMNPKI-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.78
Rot. Bonds4

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

2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol (PubChem CID 139219715) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol.

Molecular Properties

Compound Name2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol
PubChem CID139219715
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol
SMILESCCc1nc2c(c(N(C)CCO)n1)CCSc1ccccc1-2
InChIInChI=1S/C17H21N3OS/c1-3-15-18-16-12-6-4-5-7-14(12)22-11-8-13(16)17(19-15)20(2)9-10-21/h4-7,21H,3,8-11H2,1-2H3
InChIKeyREYRUHLIRMNPKI-UHFFFAOYSA-N
XLogP2.78
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
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)-methylamino]ethanol?
The IUPAC name of 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol (CID 139219715) is 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol.
What is the SMILES notation for 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol?
The canonical SMILES for 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol is CCc1nc2c(c(N(C)CCO)n1)CCSc1ccccc1-2.
What is the InChIKey of 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol?
The InChIKey is REYRUHLIRMNPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-15-18-16-12-6-4-5-7-14(12)22-11-8-13(16)17(19-15)20(2)9-10-21/h4-7,21H,3,8-11H2,1-2H3.
What are the key properties of 2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol?
2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol has a molecular weight of 315.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 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)-methylamino]ethanol is sourced from PubChem (CID 139219715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).