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

C23H23N5O5S — CID 69354900

IUPAC[3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(OC4CCCC4)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)32-16-9-7-15(8-10-16)31-14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyRFNYGJLCLAMLIW-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.46
Rot. Bonds7

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

[3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69354900) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is [3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69354900
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name[3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(OC4CCCC4)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)32-16-9-7-15(8-10-16)31-14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H2,24,25,26,27,28,29)
InChIKeyRFNYGJLCLAMLIW-UHFFFAOYSA-N
XLogP5.46
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69354900) is [3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2c(Oc3ccc(OC4CCCC4)cc3)c(OC(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of [3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is RFNYGJLCLAMLIW-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)32-16-9-7-15(8-10-16)31-14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H2,24,25,26,27,28,29).
What are the key properties of [3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 481.53 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyclopentyloxyphenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69354900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).