7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

C20H16ClN3O2S — CID 135425786

IUPAC7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C20H16ClN3O2S/c1-25-16-8-5-12(10-17(16)26-2)19-14-11-13(21)6-7-15(14)22-20(24-23-19)18-4-3-9-27-18/h3-11H,1-2H3,(H,22,24)
InChIKeyRUCCRGOTOCENTD-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.85
Rot. Bonds4

About 7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425786) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135425786
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C20H16ClN3O2S/c1-25-16-8-5-12(10-17(16)26-2)19-14-11-13(21)6-7-15(14)22-20(24-23-19)18-4-3-9-27-18/h3-11H,1-2H3,(H,22,24)
InChIKeyRUCCRGOTOCENTD-UHFFFAOYSA-N
XLogP4.85
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135425786) is 7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is COc1ccc(C2=NNC(c3cccs3)=Nc3ccc(Cl)cc32)cc1OC.
What is the InChIKey of 7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is RUCCRGOTOCENTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-25-16-8-5-12(10-17(16)26-2)19-14-11-13(21)6-7-15(14)22-20(24-23-19)18-4-3-9-27-18/h3-11H,1-2H3,(H,22,24).
What are the key properties of 7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 397.89 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(3,4-dimethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).