7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

C20H18N4S — CID 135489979

IUPAC7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCC(C)c1ccc2c(c1)C(c1ccncc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C20H18N4S/c1-13(2)15-5-6-17-16(12-15)19(14-7-9-21-10-8-14)23-24-20(22-17)18-4-3-11-25-18/h3-13H,1-2H3,(H,22,24)
InChIKeyRIZMRGAWJZAVSZ-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.70
Rot. Bonds3

About 7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135489979) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135489979
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCC(C)c1ccc2c(c1)C(c1ccncc1)=NNC(c1cccs1)=N2
InChIInChI=1S/C20H18N4S/c1-13(2)15-5-6-17-16(12-15)19(14-7-9-21-10-8-14)23-24-20(22-17)18-4-3-11-25-18/h3-13H,1-2H3,(H,22,24)
InChIKeyRIZMRGAWJZAVSZ-UHFFFAOYSA-N
XLogP4.70
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_76_A(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135489979) is 7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is CC(C)c1ccc2c(c1)C(c1ccncc1)=NNC(c1cccs1)=N2.
What is the InChIKey of 7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is RIZMRGAWJZAVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-13(2)15-5-6-17-16(12-15)19(14-7-9-21-10-8-14)23-24-20(22-17)18-4-3-11-25-18/h3-13H,1-2H3,(H,22,24).
What are the key properties of 7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 346.46 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-5-pyridin-4-yl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135489979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).