5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

C28H23ClN2O2S — CID 139636358

IUPAC5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(Oc2cccc(CCc3cc4c(s3)NC(=O)CN=C4c3ccccc3Cl)c2)cc1
InChIInChI=1S/C28H23ClN2O2S/c1-18-9-12-20(13-10-18)33-21-6-4-5-19(15-21)11-14-22-16-24-27(23-7-2-3-8-25(23)29)30-17-26(32)31-28(24)34-22/h2-10,12-13,15-16H,11,14,17H2,1H3,(H,31,32)
InChIKeyNFEBKRCJNIPODQ-UHFFFAOYSA-N
MW487.02 g/mol
LogP7.08
Rot. Bonds6

About 5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (PubChem CID 139636358) has the molecular formula C28H23ClN2O2S and a molecular weight of 487.02 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
PubChem CID139636358
Molecular FormulaC28H23ClN2O2S
Molecular Weight487.02 g/mol
Exact Mass486.12
IUPAC Name5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(Oc2cccc(CCc3cc4c(s3)NC(=O)CN=C4c3ccccc3Cl)c2)cc1
InChIInChI=1S/C28H23ClN2O2S/c1-18-9-12-20(13-10-18)33-21-6-4-5-19(15-21)11-14-22-16-24-27(23-7-2-3-8-25(23)29)30-17-26(32)31-28(24)34-22/h2-10,12-13,15-16H,11,14,17H2,1H3,(H,31,32)
InChIKeyNFEBKRCJNIPODQ-UHFFFAOYSA-N
XLogP7.08
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (CID 139636358) is 5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is Cc1ccc(Oc2cccc(CCc3cc4c(s3)NC(=O)CN=C4c3ccccc3Cl)c2)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is NFEBKRCJNIPODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O2S/c1-18-9-12-20(13-10-18)33-21-6-4-5-19(15-21)11-14-22-16-24-27(23-7-2-3-8-25(23)29)30-17-26(32)31-28(24)34-22/h2-10,12-13,15-16H,11,14,17H2,1H3,(H,31,32).
What are the key properties of 5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 487.02 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-[2-[3-(4-methylphenoxy)phenyl]ethyl]-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 139636358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).