5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide

C19H14F3N5O4S — CID 91249207

IUPAC5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3c(F)ccc(F)c3F)c2cc1OC
InChIInChI=1S/C19H14F3N5O4S/c1-29-12-5-8-14(6-13(12)30-2)32-17(18(28)23-19-24-26-27-25-19)16(8)31-7-9-10(20)3-4-11(21)15(9)22/h3-6H,7H2,1-2H3,(H2,23,24,25,26,27,28)
InChIKeySTPPYPFTQKCPNK-UHFFFAOYSA-N
MW465.41 g/mol
LogP3.68
Rot. Bonds7

About 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide

5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide (PubChem CID 91249207) has the molecular formula C19H14F3N5O4S and a molecular weight of 465.41 g/mol. Its IUPAC name is 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide
PubChem CID91249207
Molecular FormulaC19H14F3N5O4S
Molecular Weight465.41 g/mol
Exact Mass465.07
IUPAC Name5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3c(F)ccc(F)c3F)c2cc1OC
InChIInChI=1S/C19H14F3N5O4S/c1-29-12-5-8-14(6-13(12)30-2)32-17(18(28)23-19-24-26-27-25-19)16(8)31-7-9-10(20)3-4-11(21)15(9)22/h3-6H,7H2,1-2H3,(H2,23,24,25,26,27,28)
InChIKeySTPPYPFTQKCPNK-UHFFFAOYSA-N
XLogP3.68
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide (CID 91249207) is 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide is COc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3c(F)ccc(F)c3F)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide?
The InChIKey is STPPYPFTQKCPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O4S/c1-29-12-5-8-14(6-13(12)30-2)32-17(18(28)23-19-24-26-27-25-19)16(8)31-7-9-10(20)3-4-11(21)15(9)22/h3-6H,7H2,1-2H3,(H2,23,24,25,26,27,28).
What are the key properties of 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide?
5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide has a molecular weight of 465.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-N-(2H-tetrazol-5-yl)-3-[(2,3,6-trifluorophenyl)methoxy]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91249207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).