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7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine

C18H15N3S — CID 11565747

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine
SMILESc1cc(-c2ccc3c(c2)C(c2ccsc2)=NCCN3)ccn1
InChIInChI=1S/C18H15N3S/c1-2-17-16(11-14(1)13-3-6-19-7-4-13)18(21-9-8-20-17)15-5-10-22-12-15/h1-7,10-12,20H,8-9H2
InChIKeyXKMXPHIFYQXNJZ-UHFFFAOYSA-N
MW305.41 g/mol
LogP4.07
Rot. Bonds2

About 7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine

7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine (PubChem CID 11565747) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is 7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine
PubChem CID11565747
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC Name7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine
SMILESc1cc(-c2ccc3c(c2)C(c2ccsc2)=NCCN3)ccn1
InChIInChI=1S/C18H15N3S/c1-2-17-16(11-14(1)13-3-6-19-7-4-13)18(21-9-8-20-17)15-5-10-22-12-15/h1-7,10-12,20H,8-9H2
InChIKeyXKMXPHIFYQXNJZ-UHFFFAOYSA-N
XLogP4.07
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine?
The IUPAC name of 7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine (CID 11565747) is 7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine?
The canonical SMILES for 7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine is c1cc(-c2ccc3c(c2)C(c2ccsc2)=NCCN3)ccn1.
What is the InChIKey of 7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine?
The InChIKey is XKMXPHIFYQXNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S/c1-2-17-16(11-14(1)13-3-6-19-7-4-13)18(21-9-8-20-17)15-5-10-22-12-15/h1-7,10-12,20H,8-9H2.
What are the key properties of 7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine?
7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine has a molecular weight of 305.41 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-4-yl-5-thiophen-3-yl-2,3-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 11565747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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