7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C15H14N2O3S — CID 61089554

IUPAC7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCc1ccsc1C(O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIInChI=1S/C15H14N2O3S/c1-8-4-5-21-15(8)14(20)9-2-3-10-11(6-9)17-13(19)7-12(18)16-10/h2-6,14,20H,7H2,1H3,(H,16,18)(H,17,19)
InChIKeyGLJUFVZJJZZFOV-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.42
Rot. Bonds2

About 7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 61089554) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID61089554
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCc1ccsc1C(O)c1ccc2c(c1)NC(=O)CC(=O)N2
InChIInChI=1S/C15H14N2O3S/c1-8-4-5-21-15(8)14(20)9-2-3-10-11(6-9)17-13(19)7-12(18)16-10/h2-6,14,20H,7H2,1H3,(H,16,18)(H,17,19)
InChIKeyGLJUFVZJJZZFOV-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[chloro-(3-methylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
CID 61083583
(3,4-dimethylphenyl)-(3-methylthiophen-2-yl)methanol
CID 61101702
7-[furan-2-yl(hydroxy)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 61086743
molecular hydrogen;7-propan-2-yl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 176993371
7-[amino-(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43464752
6-[amino-(3-methylthiophen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 43464762
6-[(3-bromothiophen-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 63797489
(3-methylthiophen-2-yl)-quinoxalin-6-ylmethanol
CID 78917699
(3-bromo-4-fluorophenyl)-(3-methylthiophen-2-yl)methanol
CID 79747205
7-(1-hydroxyheptyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 114753375
(2,6-dimethyl-4-pyridinyl)-(3-methylthiophen-2-yl)methanol
CID 107502869
5-(3-methylthiophene-2-carbonyl)-1,3-dihydroindol-2-one
CID 43462953

Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 61089554) is 7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is Cc1ccsc1C(O)c1ccc2c(c1)NC(=O)CC(=O)N2.
What is the InChIKey of 7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is GLJUFVZJJZZFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-8-4-5-21-15(8)14(20)9-2-3-10-11(6-9)17-13(19)7-12(18)16-10/h2-6,14,20H,7H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 302.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hydroxy-(3-methylthiophen-2-yl)methyl]-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 61089554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).