3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C19H15F2N5O4S — CID 91315679

IUPAC3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccc(F)c(F)c3)c2cc1OC
InChIInChI=1S/C19H15F2N5O4S/c1-28-13-6-10-15(7-14(13)29-2)31-17(18(27)22-19-23-25-26-24-19)16(10)30-8-9-3-4-11(20)12(21)5-9/h3-7H,8H2,1-2H3,(H2,22,23,24,25,26,27)
InChIKeyKXZVYPQWHMXMNX-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.54
Rot. Bonds7

About 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 91315679) has the molecular formula C19H15F2N5O4S and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID91315679
Molecular FormulaC19H15F2N5O4S
Molecular Weight447.42 g/mol
Exact Mass447.08
IUPAC Name3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccc(F)c(F)c3)c2cc1OC
InChIInChI=1S/C19H15F2N5O4S/c1-28-13-6-10-15(7-14(13)29-2)31-17(18(27)22-19-23-25-26-24-19)16(10)30-8-9-3-4-11(20)12(21)5-9/h3-7H,8H2,1-2H3,(H2,22,23,24,25,26,27)
InChIKeyKXZVYPQWHMXMNX-UHFFFAOYSA-N
XLogP3.54
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 91315679) is 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccc(F)c(F)c3)c2cc1OC.
What is the InChIKey of 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is KXZVYPQWHMXMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O4S/c1-28-13-6-10-15(7-14(13)29-2)31-17(18(27)22-19-23-25-26-24-19)16(10)30-8-9-3-4-11(20)12(21)5-9/h3-7H,8H2,1-2H3,(H2,22,23,24,25,26,27).
What are the key properties of 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methoxy]-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91315679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).