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

C20H17N3O2S — CID 135403298

IUPAC7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C20H17N3O2S/c1-24-14-7-5-13(6-8-14)19-16-12-15(25-2)9-10-17(16)21-20(23-22-19)18-4-3-11-26-18/h3-12H,1-2H3,(H,21,23)
InChIKeyNGDMYUQFCUUXSR-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.20
Rot. Bonds4

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

7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135403298) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135403298
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1
InChIInChI=1S/C20H17N3O2S/c1-24-14-7-5-13(6-8-14)19-16-12-15(25-2)9-10-17(16)21-20(23-22-19)18-4-3-11-26-18/h3-12H,1-2H3,(H,21,23)
InChIKeyNGDMYUQFCUUXSR-UHFFFAOYSA-N
XLogP4.20
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135403298) is 7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is COc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1.
What is the InChIKey of 7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is NGDMYUQFCUUXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-24-14-7-5-13(6-8-14)19-16-12-15(25-2)9-10-17(16)21-20(23-22-19)18-4-3-11-26-18/h3-12H,1-2H3,(H,21,23).
What are the key properties of 7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine?
7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 363.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-(4-methoxyphenyl)-2-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135403298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).