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

C19H17N5O4S — CID 14673598

IUPAC5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccccc3)c2cc1OC
InChIInChI=1S/C19H17N5O4S/c1-26-13-8-12-15(9-14(13)27-2)29-17(18(25)20-19-21-23-24-22-19)16(12)28-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyCIXJEDSZHYLQPK-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.26
Rot. Bonds7

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

5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 14673598) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID14673598
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccccc3)c2cc1OC
InChIInChI=1S/C19H17N5O4S/c1-26-13-8-12-15(9-14(13)27-2)29-17(18(25)20-19-21-23-24-22-19)16(12)28-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyCIXJEDSZHYLQPK-UHFFFAOYSA-N
XLogP3.26
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.26
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-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 14673598) is 5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2sc(C(=O)Nc3nn[nH]n3)c(OCc3ccccc3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is CIXJEDSZHYLQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-26-13-8-12-15(9-14(13)27-2)29-17(18(25)20-19-21-23-24-22-19)16(12)28-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,20,21,22,23,24,25).
What are the key properties of 5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-phenylmethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 14673598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).