7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one

C23H22N2OS — CID 53060708

IUPAC7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one
SMILESCc1cccc(CN2C(=O)CC(c3cccs3)=Nc3cc(C)c(C)cc32)c1
InChIInChI=1S/C23H22N2OS/c1-15-6-4-7-18(10-15)14-25-21-12-17(3)16(2)11-19(21)24-20(13-23(25)26)22-8-5-9-27-22/h4-12H,13-14H2,1-3H3
InChIKeyWNKSVHXYXATDNB-UHFFFAOYSA-N
MW374.51 g/mol
LogP5.73
Rot. Bonds3

About 7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one

7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one (PubChem CID 53060708) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one
PubChem CID53060708
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one
SMILESCc1cccc(CN2C(=O)CC(c3cccs3)=Nc3cc(C)c(C)cc32)c1
InChIInChI=1S/C23H22N2OS/c1-15-6-4-7-18(10-15)14-25-21-12-17(3)16(2)11-19(21)24-20(13-23(25)26)22-8-5-9-27-22/h4-12H,13-14H2,1-3H3
InChIKeyWNKSVHXYXATDNB-UHFFFAOYSA-N
XLogP5.73
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 ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one (CID 53060708) is 7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one is Cc1cccc(CN2C(=O)CC(c3cccs3)=Nc3cc(C)c(C)cc32)c1.
What is the InChIKey of 7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one?
The InChIKey is WNKSVHXYXATDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-15-6-4-7-18(10-15)14-25-21-12-17(3)16(2)11-19(21)24-20(13-23(25)26)22-8-5-9-27-22/h4-12H,13-14H2,1-3H3.
What are the key properties of 7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one?
7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one has a molecular weight of 374.51 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-1-[(3-methylphenyl)methyl]-4-thiophen-2-yl-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53060708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).