[5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

C23H23N5O5S — CID 69355973

IUPAC[5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(C4CCOCC4)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C23H23N5O5S/c1-13-11-19-17(12-18(13)30-2)20(21(34-19)33-23(29)24-22-25-27-28-26-22)32-16-5-3-14(4-6-16)15-7-9-31-10-8-15/h3-6,11-12,15H,7-10H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyKJXMBOZZYNTDTR-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.03
Rot. Bonds6

About [5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate

[5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69355973) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is [5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69355973
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name[5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(C4CCOCC4)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C23H23N5O5S/c1-13-11-19-17(12-18(13)30-2)20(21(34-19)33-23(29)24-22-25-27-28-26-22)32-16-5-3-14(4-6-16)15-7-9-31-10-8-15/h3-6,11-12,15H,7-10H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyKJXMBOZZYNTDTR-UHFFFAOYSA-N
XLogP5.03
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69355973) is [5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2c(Oc3ccc(C4CCOCC4)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of [5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is KJXMBOZZYNTDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-13-11-19-17(12-18(13)30-2)20(21(34-19)33-23(29)24-22-25-27-28-26-22)32-16-5-3-14(4-6-16)15-7-9-31-10-8-15/h3-6,11-12,15H,7-10H2,1-2H3,(H2,24,25,26,27,28,29).
What are the key properties of [5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 481.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-6-methyl-3-[4-(oxan-4-yl)phenoxy]-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69355973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).