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

C20H18N4S — CID 23606800

IUPAC8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
SMILESCC(C)c1ccc2c(c1)NC(c1cccnc1)=NC(c1cccs1)=N2
InChIInChI=1S/C20H18N4S/c1-13(2)14-7-8-16-17(11-14)23-19(15-5-3-9-21-12-15)24-20(22-16)18-6-4-10-25-18/h3-13H,1-2H3,(H,22,23,24)
InChIKeyNWVHCZKXTMTJBZ-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.22
Rot. Bonds3

About 8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine

8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine (PubChem CID 23606800) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine.

Molecular Properties

Compound Name8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
PubChem CID23606800
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
SMILESCC(C)c1ccc2c(c1)NC(c1cccnc1)=NC(c1cccs1)=N2
InChIInChI=1S/C20H18N4S/c1-13(2)14-7-8-16-17(11-14)23-19(15-5-3-9-21-12-15)24-20(22-16)18-6-4-10-25-18/h3-13H,1-2H3,(H,22,23,24)
InChIKeyNWVHCZKXTMTJBZ-UHFFFAOYSA-N
XLogP5.22
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The IUPAC name of 8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine (CID 23606800) is 8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine.
What is the SMILES notation for 8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The canonical SMILES for 8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine is CC(C)c1ccc2c(c1)NC(c1cccnc1)=NC(c1cccs1)=N2.
What is the InChIKey of 8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
The InChIKey is NWVHCZKXTMTJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-13(2)14-7-8-16-17(11-14)23-19(15-5-3-9-21-12-15)24-20(22-16)18-6-4-10-25-18/h3-13H,1-2H3,(H,22,23,24).
What are the key properties of 8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine?
8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine has a molecular weight of 346.46 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine is sourced from PubChem (CID 23606800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).