(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone

C16H18N2OS — CID 91911932

IUPAC(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCCN(C)c2ccccc21
InChIInChI=1S/C16H18N2OS/c1-12-8-11-20-15(12)16(19)18-10-5-9-17(2)13-6-3-4-7-14(13)18/h3-4,6-8,11H,5,9-10H2,1-2H3
InChIKeyQOUOXJLJWOESSN-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.54
Rot. Bonds1

About (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone

(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone (PubChem CID 91911932) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone
PubChem CID91911932
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCCN(C)c2ccccc21
InChIInChI=1S/C16H18N2OS/c1-12-8-11-20-15(12)16(19)18-10-5-9-17(2)13-6-3-4-7-14(13)18/h3-4,6-8,11H,5,9-10H2,1-2H3
InChIKeyQOUOXJLJWOESSN-UHFFFAOYSA-N
XLogP3.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone?
The IUPAC name of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone (CID 91911932) is (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCCN(C)c2ccccc21.
What is the InChIKey of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone?
The InChIKey is QOUOXJLJWOESSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-12-8-11-20-15(12)16(19)18-10-5-9-17(2)13-6-3-4-7-14(13)18/h3-4,6-8,11H,5,9-10H2,1-2H3.
What are the key properties of (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone?
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone has a molecular weight of 286.40 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 91911932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).