2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

C18H19N3O3S — CID 53384171

IUPAC2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
SMILESCC(C)N1C(=O)c2ccccc2NC(=O)C1C(=O)NCc1cccs1
InChIInChI=1S/C18H19N3O3S/c1-11(2)21-15(16(22)19-10-12-6-5-9-25-12)17(23)20-14-8-4-3-7-13(14)18(21)24/h3-9,11,15H,10H2,1-2H3,(H,19,22)(H,20,23)
InChIKeySLSMCOUJEKCIKL-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.24
Rot. Bonds4

About 2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide (PubChem CID 53384171) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
PubChem CID53384171
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
SMILESCC(C)N1C(=O)c2ccccc2NC(=O)C1C(=O)NCc1cccs1
InChIInChI=1S/C18H19N3O3S/c1-11(2)21-15(16(22)19-10-12-6-5-9-25-12)17(23)20-14-8-4-3-7-13(14)18(21)24/h3-9,11,15H,10H2,1-2H3,(H,19,22)(H,20,23)
InChIKeySLSMCOUJEKCIKL-UHFFFAOYSA-N
XLogP2.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of 2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide (CID 53384171) is 2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for 2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for 2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide is CC(C)N1C(=O)c2ccccc2NC(=O)C1C(=O)NCc1cccs1.
What is the InChIKey of 2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
The InChIKey is SLSMCOUJEKCIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11(2)21-15(16(22)19-10-12-6-5-9-25-12)17(23)20-14-8-4-3-7-13(14)18(21)24/h3-9,11,15H,10H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide?
2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 53384171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).