5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one

C23H18Cl2N2O2S — CID 1432397

IUPAC5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1sc2c(c1C)C(c1cccc(Cl)c1)=NCC(=O)N2CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H18Cl2N2O2S/c1-13-14(2)30-23-21(13)22(16-6-4-8-18(25)10-16)26-11-20(29)27(23)12-19(28)15-5-3-7-17(24)9-15/h3-10H,11-12H2,1-2H3
InChIKeyVSKPAWCIEFRKAH-UHFFFAOYSA-N
MW457.38 g/mol
LogP5.74
Rot. Bonds4

About 5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one

5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 1432397) has the molecular formula C23H18Cl2N2O2S and a molecular weight of 457.38 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID1432397
Molecular FormulaC23H18Cl2N2O2S
Molecular Weight457.38 g/mol
Exact Mass456.05
IUPAC Name5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1sc2c(c1C)C(c1cccc(Cl)c1)=NCC(=O)N2CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H18Cl2N2O2S/c1-13-14(2)30-23-21(13)22(16-6-4-8-18(25)10-16)26-11-20(29)27(23)12-19(28)15-5-3-7-17(24)9-15/h3-10H,11-12H2,1-2H3
InChIKeyVSKPAWCIEFRKAH-UHFFFAOYSA-N
XLogP5.74
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.38
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 1432397) is 5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one is Cc1sc2c(c1C)C(c1cccc(Cl)c1)=NCC(=O)N2CC(=O)c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is VSKPAWCIEFRKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2S/c1-13-14(2)30-23-21(13)22(16-6-4-8-18(25)10-16)26-11-20(29)27(23)12-19(28)15-5-3-7-17(24)9-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 457.38 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1432397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).