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

C20H16ClN3OS — CID 135425895

IUPAC7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C20H16ClN3OS/c1-2-25-15-8-5-13(6-9-15)19-16-12-14(21)7-10-17(16)22-20(24-23-19)18-4-3-11-26-18/h3-12H,2H2,1H3,(H,22,24)
InChIKeyLHYJZSUMSXWOFF-UHFFFAOYSA-N
MW381.89 g/mol
LogP5.23
Rot. Bonds4

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

7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425895) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135425895
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C20H16ClN3OS/c1-2-25-15-8-5-13(6-9-15)19-16-12-14(21)7-10-17(16)22-20(24-23-19)18-4-3-11-26-18/h3-12H,2H2,1H3,(H,22,24)
InChIKeyLHYJZSUMSXWOFF-UHFFFAOYSA-N
XLogP5.23
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.89
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-ethoxy-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135416506
5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135463773
7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135463756
5-(4-butoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135403301
5-(4-chlorophenyl)-7-methyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425971
5-(4-butoxyphenyl)-7-chloro-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425551
5-(3,4-diethoxyphenyl)-7-ethyl-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135425693
5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135531913
7-ethyl-5-(4-fluorophenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135430020
5-pyridin-4-yl-2-thiophen-2-yl-7-(trifluoromethoxy)-3H-1,3,4-benzotriazepine
CID 135509280
7-chloro-5-(3,4-diethoxyphenyl)-2-(4-fluorophenyl)-3H-1,3,4-benzotriazepine
CID 135425675
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135425895) is 7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is LHYJZSUMSXWOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c1-2-25-15-8-5-13(6-9-15)19-16-12-14(21)7-10-17(16)22-20(24-23-19)18-4-3-11-26-18/h3-12H,2H2,1H3,(H,22,24).
What are the key properties of 7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 381.89 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-ethoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).