5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C18H15N5O4S — CID 14673599

IUPAC5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(Oc3ccccc3)c2cc1OC
InChIInChI=1S/C18H15N5O4S/c1-25-12-8-11-14(9-13(12)26-2)28-16(17(24)19-18-20-22-23-21-18)15(11)27-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,19,20,21,22,23,24)
InChIKeyXUPGMSOTSFAJPR-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.48
Rot. Bonds6

About 5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 14673599) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID14673599
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(Oc3ccccc3)c2cc1OC
InChIInChI=1S/C18H15N5O4S/c1-25-12-8-11-14(9-13(12)26-2)28-16(17(24)19-18-20-22-23-21-18)15(11)27-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,19,20,21,22,23,24)
InChIKeyXUPGMSOTSFAJPR-UHFFFAOYSA-N
XLogP3.48
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 14673599) is 5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2sc(C(=O)Nc3nn[nH]n3)c(Oc3ccccc3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is XUPGMSOTSFAJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-25-12-8-11-14(9-13(12)26-2)28-16(17(24)19-18-20-22-23-21-18)15(11)27-10-6-4-3-5-7-10/h3-9H,1-2H3,(H2,19,20,21,22,23,24).
What are the key properties of 5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 397.42 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 14673599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).