(3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate

C17H19N5O3S2 — CID 69362214

IUPAC(3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1ccc2sc(OC(=O)Nc3nn[nH]n3)c(SC3CCCCC3)c2c1
InChIInChI=1S/C17H19N5O3S2/c1-24-10-7-8-13-12(9-10)14(26-11-5-3-2-4-6-11)15(27-13)25-17(23)18-16-19-21-22-20-16/h7-9,11H,2-6H2,1H3,(H2,18,19,20,21,22,23)
InChIKeyPZWJBKQZAPYJBG-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.46
Rot. Bonds5

About (3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate

(3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69362214) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is (3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name(3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate
PubChem CID69362214
Molecular FormulaC17H19N5O3S2
Molecular Weight405.51 g/mol
Exact Mass405.09
IUPAC Name(3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1ccc2sc(OC(=O)Nc3nn[nH]n3)c(SC3CCCCC3)c2c1
InChIInChI=1S/C17H19N5O3S2/c1-24-10-7-8-13-12(9-10)14(26-11-5-3-2-4-6-11)15(27-13)25-17(23)18-16-19-21-22-20-16/h7-9,11H,2-6H2,1H3,(H2,18,19,20,21,22,23)
InChIKeyPZWJBKQZAPYJBG-UHFFFAOYSA-N
XLogP4.46
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyclopentylsulfanyl-6-fluoro-5-methoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 11326843
3-cyclohexylsulfanyl-5-methoxy-6-(methoxymethyl)-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 11201342
5-methoxy-3-phenoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 14673576
[3-(4-cyclohexylphenoxy)-5-hydroxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69356893
3-cyclohexyloxy-5,6-dimethoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 11235067
3-cyclooctyloxy-5-methoxy-N-(2H-tetrazol-5-yl)-1-benzofuran-2-carboxamide
CID 11246122
3-(3-acetamidophenoxy)-5-methoxy-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 91360519
[3-[4-(1,1-dioxothian-4-yl)phenoxy]-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69355684
[3-(4-fluorophenoxy)-5-methoxy-6-methyl-1-benzothiophen-2-yl] N-(2H-tetrazol-5-yl)carbamate
CID 69354783
N-[2-(cyclohexylamino)ethyl]-3,5-dimethoxy-1-benzothiophene-2-carboxamide
CID 19008807
3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
CID 69355543
3,4-dimethoxy-5-methyl-N-(2H-tetrazol-5-yl)thiophene-2-carboxamide
CID 14154240

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of (3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate (CID 69362214) is (3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for (3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for (3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate is COc1ccc2sc(OC(=O)Nc3nn[nH]n3)c(SC3CCCCC3)c2c1.
What is the InChIKey of (3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is PZWJBKQZAPYJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c1-24-10-7-8-13-12(9-10)14(26-11-5-3-2-4-6-11)15(27-13)25-17(23)18-16-19-21-22-20-16/h7-9,11H,2-6H2,1H3,(H2,18,19,20,21,22,23).
What are the key properties of (3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate?
(3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 405.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69362214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).