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

C21H21N5O4S — CID 69355688

IUPAC[5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(C(C)C)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C21H21N5O4S/c1-11(2)13-5-7-14(8-6-13)29-18-15-10-16(28-4)12(3)9-17(15)31-19(18)30-21(27)22-20-23-25-26-24-20/h5-11H,1-4H3,(H2,22,23,24,25,26,27)
InChIKeyKEUIYECGIHBMJP-UHFFFAOYSA-N
MW439.50 g/mol
LogP5.26
Rot. Bonds6

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

[5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69355688) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is [5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69355688
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name[5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(C(C)C)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C21H21N5O4S/c1-11(2)13-5-7-14(8-6-13)29-18-15-10-16(28-4)12(3)9-17(15)31-19(18)30-21(27)22-20-23-25-26-24-20/h5-11H,1-4H3,(H2,22,23,24,25,26,27)
InChIKeyKEUIYECGIHBMJP-UHFFFAOYSA-N
XLogP5.26
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69355688) is [5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2c(Oc3ccc(C(C)C)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of [5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is KEUIYECGIHBMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-11(2)13-5-7-14(8-6-13)29-18-15-10-16(28-4)12(3)9-17(15)31-19(18)30-21(27)22-20-23-25-26-24-20/h5-11H,1-4H3,(H2,22,23,24,25,26,27).
What are the key properties of [5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 439.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-6-methyl-3-(4-propan-2-ylphenoxy)-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69355688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).