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

C18H14BrN5O4S — CID 69356977

IUPAC[3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(Br)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C18H14BrN5O4S/c1-9-7-14-12(8-13(9)26-2)15(27-11-5-3-10(19)4-6-11)16(29-14)28-18(25)20-17-21-23-24-22-17/h3-8H,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyARODDOOCCYEKFU-UHFFFAOYSA-N
MW476.31 g/mol
LogP4.90
Rot. Bonds5

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

[3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69356977) has the molecular formula C18H14BrN5O4S and a molecular weight of 476.31 g/mol. Its IUPAC name is [3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69356977
Molecular FormulaC18H14BrN5O4S
Molecular Weight476.31 g/mol
Exact Mass474.99
IUPAC Name[3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(Br)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C18H14BrN5O4S/c1-9-7-14-12(8-13(9)26-2)15(27-11-5-3-10(19)4-6-11)16(29-14)28-18(25)20-17-21-23-24-22-17/h3-8H,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyARODDOOCCYEKFU-UHFFFAOYSA-N
XLogP4.90
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69356977) is [3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2c(Oc3ccc(Br)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of [3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is ARODDOOCCYEKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O4S/c1-9-7-14-12(8-13(9)26-2)15(27-11-5-3-10(19)4-6-11)16(29-14)28-18(25)20-17-21-23-24-22-17/h3-8H,1-2H3,(H2,20,21,22,23,24,25).
What are the key properties of [3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 476.31 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69356977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).