5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

C26H27ClN2O2S — CID 139636361

IUPAC5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(Cl)cc1C1=NCC(=O)Nc2sc(CCc3ccc(CC(C)C)cc3)cc21
InChIInChI=1S/C26H27ClN2O2S/c1-16(2)12-18-6-4-17(5-7-18)8-10-20-14-22-25(28-15-24(30)29-26(22)32-20)21-13-19(27)9-11-23(21)31-3/h4-7,9,11,13-14,16H,8,10,12,15H2,1-3H3,(H,29,30)
InChIKeyRQFIPMDKRAWMOC-UHFFFAOYSA-N
MW467.03 g/mol
LogP6.18
Rot. Bonds7

About 5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (PubChem CID 139636361) has the molecular formula C26H27ClN2O2S and a molecular weight of 467.03 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
PubChem CID139636361
Molecular FormulaC26H27ClN2O2S
Molecular Weight467.03 g/mol
Exact Mass466.15
IUPAC Name5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(Cl)cc1C1=NCC(=O)Nc2sc(CCc3ccc(CC(C)C)cc3)cc21
InChIInChI=1S/C26H27ClN2O2S/c1-16(2)12-18-6-4-17(5-7-18)8-10-20-14-22-25(28-15-24(30)29-26(22)32-20)21-13-19(27)9-11-23(21)31-3/h4-7,9,11,13-14,16H,8,10,12,15H2,1-3H3,(H,29,30)
InChIKeyRQFIPMDKRAWMOC-UHFFFAOYSA-N
XLogP6.18
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.03
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 139636378
5-(2-chlorophenyl)-7-dodecyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135423931
5-(2-chlorophenyl)-7-hexyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135493512
5-(4-chlorophenyl)-7-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
CID 135483392
(5-chloro-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43160247
[3-(5-chloro-2-methoxyphenyl)-1,2-thiazol-5-yl]methanamine
CID 82482117
3-(5-chloro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 106514741
2-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 12786641
4-chloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2-methoxybenzene
CID 63430663
[2-amino-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-3-yl]-(2-chlorophenyl)methanone
CID 10692227
7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 12522161
[4-methoxy-3-[4-(2-methylpropyl)phenyl]phenyl]methanamine
CID 172652225

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (CID 139636361) is 5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is COc1ccc(Cl)cc1C1=NCC(=O)Nc2sc(CCc3ccc(CC(C)C)cc3)cc21.
What is the InChIKey of 5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is RQFIPMDKRAWMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2S/c1-16(2)12-18-6-4-17(5-7-18)8-10-20-14-22-25(28-15-24(30)29-26(22)32-20)21-13-19(27)9-11-23(21)31-3/h4-7,9,11,13-14,16H,8,10,12,15H2,1-3H3,(H,29,30).
What are the key properties of 5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 467.03 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxyphenyl)-7-[2-[4-(2-methylpropyl)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 139636361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).