2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C17H21N3O2S — CID 50972315

IUPAC2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCCSCc1nc2c([nH]1)CC(c1ccccc1OC)CNC2=O
InChIInChI=1S/C17H21N3O2S/c1-3-23-10-15-19-13-8-11(9-18-17(21)16(13)20-15)12-6-4-5-7-14(12)22-2/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyPBAKRVBYUXPZJV-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.74
Rot. Bonds5

About 2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 50972315) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID50972315
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCCSCc1nc2c([nH]1)CC(c1ccccc1OC)CNC2=O
InChIInChI=1S/C17H21N3O2S/c1-3-23-10-15-19-13-8-11(9-18-17(21)16(13)20-15)12-6-4-5-7-14(12)22-2/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyPBAKRVBYUXPZJV-UHFFFAOYSA-N
XLogP2.74
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 50972315) is 2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is CCSCc1nc2c([nH]1)CC(c1ccccc1OC)CNC2=O.
What is the InChIKey of 2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is PBAKRVBYUXPZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-23-10-15-19-13-8-11(9-18-17(21)16(13)20-15)12-6-4-5-7-14(12)22-2/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 331.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50972315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).