1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one

C19H22ClNO2S — CID 21328801

IUPAC1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one
SMILESCCc1c(C(C)C)cc2c(c1C(C)C)NC(=O)c1csc(Cl)c1O2
InChIInChI=1S/C19H22ClNO2S/c1-6-11-12(9(2)3)7-14-16(15(11)10(4)5)21-19(22)13-8-24-18(20)17(13)23-14/h7-10H,6H2,1-5H3,(H,21,22)
InChIKeyYMOOSSCUTPHIIQ-UHFFFAOYSA-N
MW363.91 g/mol
LogP6.57
Rot. Bonds3

About 1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one

1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one (PubChem CID 21328801) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one.

Molecular Properties

Compound Name1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one
PubChem CID21328801
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one
SMILESCCc1c(C(C)C)cc2c(c1C(C)C)NC(=O)c1csc(Cl)c1O2
InChIInChI=1S/C19H22ClNO2S/c1-6-11-12(9(2)3)7-14-16(15(11)10(4)5)21-19(22)13-8-24-18(20)17(13)23-14/h7-10H,6H2,1-5H3,(H,21,22)
InChIKeyYMOOSSCUTPHIIQ-UHFFFAOYSA-N
XLogP6.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.91
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one?
The IUPAC name of 1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one (CID 21328801) is 1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one.
What is the SMILES notation for 1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one?
The canonical SMILES for 1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one is CCc1c(C(C)C)cc2c(c1C(C)C)NC(=O)c1csc(Cl)c1O2.
What is the InChIKey of 1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one?
The InChIKey is YMOOSSCUTPHIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c1-6-11-12(9(2)3)7-14-16(15(11)10(4)5)21-19(22)13-8-24-18(20)17(13)23-14/h7-10H,6H2,1-5H3,(H,21,22).
What are the key properties of 1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one?
1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one has a molecular weight of 363.91 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one is sourced from PubChem (CID 21328801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).