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

C23H22N2OS — CID 1173711

IUPAC1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(C2=NCC(=O)N(Cc3ccccc3)c3sc(C)c(C)c32)cc1
InChIInChI=1S/C23H22N2OS/c1-15-9-11-19(12-10-15)22-21-16(2)17(3)27-23(21)25(20(26)13-24-22)14-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3
InChIKeyVUMVLHKKCFDJRR-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.06
Rot. Bonds3

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

1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 1173711) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID1173711
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1ccc(C2=NCC(=O)N(Cc3ccccc3)c3sc(C)c(C)c32)cc1
InChIInChI=1S/C23H22N2OS/c1-15-9-11-19(12-10-15)22-21-16(2)17(3)27-23(21)25(20(26)13-24-22)14-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3
InChIKeyVUMVLHKKCFDJRR-UHFFFAOYSA-N
XLogP5.06
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 1173711) is 1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is Cc1ccc(C2=NCC(=O)N(Cc3ccccc3)c3sc(C)c(C)c32)cc1.
What is the InChIKey of 1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is VUMVLHKKCFDJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-15-9-11-19(12-10-15)22-21-16(2)17(3)27-23(21)25(20(26)13-24-22)14-18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 374.51 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1173711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).