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

C18H13ClFN5O4S — CID 69355682

IUPAC[3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(Cl)cc3F)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C18H13ClFN5O4S/c1-8-5-14-10(7-13(8)27-2)15(28-12-4-3-9(19)6-11(12)20)16(30-14)29-18(26)21-17-22-24-25-23-17/h3-7H,1-2H3,(H2,21,22,23,24,25,26)
InChIKeyKOQVUEKBVRSRNL-UHFFFAOYSA-N
MW449.85 g/mol
LogP4.93
Rot. Bonds5

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

[3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69355682) has the molecular formula C18H13ClFN5O4S and a molecular weight of 449.85 g/mol. Its IUPAC name is [3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name[3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
PubChem CID69355682
Molecular FormulaC18H13ClFN5O4S
Molecular Weight449.85 g/mol
Exact Mass449.04
IUPAC Name[3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1cc2c(Oc3ccc(Cl)cc3F)c(OC(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C18H13ClFN5O4S/c1-8-5-14-10(7-13(8)27-2)15(28-12-4-3-9(19)6-11(12)20)16(30-14)29-18(26)21-17-22-24-25-23-17/h3-7H,1-2H3,(H2,21,22,23,24,25,26)
InChIKeyKOQVUEKBVRSRNL-UHFFFAOYSA-N
XLogP4.93
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of [3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate (CID 69355682) is [3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for [3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for [3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is COc1cc2c(Oc3ccc(Cl)cc3F)c(OC(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of [3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is KOQVUEKBVRSRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O4S/c1-8-5-14-10(7-13(8)27-2)15(28-12-4-3-9(19)6-11(12)20)16(30-14)29-18(26)21-17-22-24-25-23-17/h3-7H,1-2H3,(H2,21,22,23,24,25,26).
What are the key properties of [3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate?
[3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 449.85 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69355682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).