2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone

C23H23N3OS — CID 70524488

IUPAC2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)C(N)C2CN=C(c3ccccc3)c3ccccc3N2C)s1
InChIInChI=1S/C23H23N3OS/c1-15-12-13-20(28-15)23(27)21(24)19-14-25-22(16-8-4-3-5-9-16)17-10-6-7-11-18(17)26(19)2/h3-13,19,21H,14,24H2,1-2H3
InChIKeyUUUXHOHLBUPZQO-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.92
Rot. Bonds4

About 2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone

2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 70524488) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone
PubChem CID70524488
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)C(N)C2CN=C(c3ccccc3)c3ccccc3N2C)s1
InChIInChI=1S/C23H23N3OS/c1-15-12-13-20(28-15)23(27)21(24)19-14-25-22(16-8-4-3-5-9-16)17-10-6-7-11-18(17)26(19)2/h3-13,19,21H,14,24H2,1-2H3
InChIKeyUUUXHOHLBUPZQO-UHFFFAOYSA-N
XLogP3.92
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone (CID 70524488) is 2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)C(N)C2CN=C(c3ccccc3)c3ccccc3N2C)s1.
What is the InChIKey of 2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is UUUXHOHLBUPZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-15-12-13-20(28-15)23(27)21(24)19-14-25-22(16-8-4-3-5-9-16)17-10-6-7-11-18(17)26(19)2/h3-13,19,21H,14,24H2,1-2H3.
What are the key properties of 2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone?
2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 389.52 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 70524488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).