5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

C23H23N3O3S — CID 135406397

IUPAC5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1OCC
InChIInChI=1S/C23H23N3O3S/c1-4-28-19-11-8-15(13-20(19)29-5-2)22-17-14-16(27-3)9-10-18(17)24-23(26-25-22)21-7-6-12-30-21/h6-14H,4-5H2,1-3H3,(H,24,26)
InChIKeyUZLVZJKIIGTUBX-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.99
Rot. Bonds7

About 5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine

5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135406397) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135406397
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1OCC
InChIInChI=1S/C23H23N3O3S/c1-4-28-19-11-8-15(13-20(19)29-5-2)22-17-14-16(27-3)9-10-18(17)24-23(26-25-22)21-7-6-12-30-21/h6-14H,4-5H2,1-3H3,(H,24,26)
InChIKeyUZLVZJKIIGTUBX-UHFFFAOYSA-N
XLogP4.99
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135406397) is 5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is UZLVZJKIIGTUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-4-28-19-11-8-15(13-20(19)29-5-2)22-17-14-16(27-3)9-10-18(17)24-23(26-25-22)21-7-6-12-30-21/h6-14H,4-5H2,1-3H3,(H,24,26).
What are the key properties of 5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 421.52 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-7-methoxy-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135406397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).