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

C17H11ClN4S — CID 135427797

IUPAC7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESClc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2
InChIInChI=1S/C17H11ClN4S/c18-12-5-6-14-13(9-12)16(15-4-2-8-23-15)21-22-17(20-14)11-3-1-7-19-10-11/h1-10H,(H,20,22)
InChIKeyWGDSVLSMHKGHOV-UHFFFAOYSA-N
MW338.82 g/mol
LogP4.23
Rot. Bonds2

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

7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135427797) has the molecular formula C17H11ClN4S and a molecular weight of 338.82 g/mol. Its IUPAC name is 7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135427797
Molecular FormulaC17H11ClN4S
Molecular Weight338.82 g/mol
Exact Mass338.04
IUPAC Name7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESClc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2
InChIInChI=1S/C17H11ClN4S/c18-12-5-6-14-13(9-12)16(15-4-2-8-23-15)21-22-17(20-14)11-3-1-7-19-10-11/h1-10H,(H,20,22)
InChIKeyWGDSVLSMHKGHOV-UHFFFAOYSA-N
XLogP4.23
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135427797) is 7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is Clc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2.
What is the InChIKey of 7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is WGDSVLSMHKGHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4S/c18-12-5-6-14-13(9-12)16(15-4-2-8-23-15)21-22-17(20-14)11-3-1-7-19-10-11/h1-10H,(H,20,22).
What are the key properties of 7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 338.82 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-pyridin-3-yl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135427797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).