5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

C14H11ClN2OS — CID 137277832

IUPAC5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCc1csc2c1C(c1ccc(Cl)cc1)=NCC(=O)N2
InChIInChI=1S/C14H11ClN2OS/c1-8-7-19-14-12(8)13(16-6-11(18)17-14)9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeySJGNFBBWYWJVLK-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.50
Rot. Bonds1

About 5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one

5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (PubChem CID 137277832) has the molecular formula C14H11ClN2OS and a molecular weight of 290.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
PubChem CID137277832
Molecular FormulaC14H11ClN2OS
Molecular Weight290.78 g/mol
Exact Mass290.03
IUPAC Name5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one
SMILESCc1csc2c1C(c1ccc(Cl)cc1)=NCC(=O)N2
InChIInChI=1S/C14H11ClN2OS/c1-8-7-19-14-12(8)13(16-6-11(18)17-14)9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeySJGNFBBWYWJVLK-UHFFFAOYSA-N
XLogP3.50
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one (CID 137277832) is 5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is Cc1csc2c1C(c1ccc(Cl)cc1)=NCC(=O)N2.
What is the InChIKey of 5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is SJGNFBBWYWJVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS/c1-8-7-19-14-12(8)13(16-6-11(18)17-14)9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one?
5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 290.78 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-methyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 137277832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).