(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

C15H16N2OS — CID 79808011

IUPAC(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESCc1cscc1C(=O)N1CCNCc2ccccc21
InChIInChI=1S/C15H16N2OS/c1-11-9-19-10-13(11)15(18)17-7-6-16-8-12-4-2-3-5-14(12)17/h2-5,9-10,16H,6-8H2,1H3
InChIKeyDJYHPYVSFQUATR-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.81
Rot. Bonds1

About (4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (PubChem CID 79808011) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is (4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
PubChem CID79808011
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESCc1cscc1C(=O)N1CCNCc2ccccc21
InChIInChI=1S/C15H16N2OS/c1-11-9-19-10-13(11)15(18)17-7-6-16-8-12-4-2-3-5-14(12)17/h2-5,9-10,16H,6-8H2,1H3
InChIKeyDJYHPYVSFQUATR-UHFFFAOYSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521196
(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63101076
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107725080
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
CID 107990256
(3-fluoro-4-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 64951302
(2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521177
(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63851022
3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 119521252
1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63100676
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79151682
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 79163104

Frequently Asked Questions

What is the IUPAC name of (4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of (4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (CID 79808011) is (4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for (4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for (4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is Cc1cscc1C(=O)N1CCNCc2ccccc21.
What is the InChIKey of (4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is DJYHPYVSFQUATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11-9-19-10-13(11)15(18)17-7-6-16-8-12-4-2-3-5-14(12)17/h2-5,9-10,16H,6-8H2,1H3.
What are the key properties of (4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 272.37 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 79808011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).