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

C16H17N5O3S2 — CID 69360960

IUPAC(3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1ccc2sc(OC(=O)Nc3nn[nH]n3)c(SC3CCCC3)c2c1
InChIInChI=1S/C16H17N5O3S2/c1-23-9-6-7-12-11(8-9)13(25-10-4-2-3-5-10)14(26-12)24-16(22)17-15-18-20-21-19-15/h6-8,10H,2-5H2,1H3,(H2,17,18,19,20,21,22)
InChIKeyNZRYHMSDWJKAEH-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.07
Rot. Bonds5

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

(3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate (PubChem CID 69360960) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate.

Molecular Properties

Compound Name(3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate
PubChem CID69360960
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC Name(3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate
SMILESCOc1ccc2sc(OC(=O)Nc3nn[nH]n3)c(SC3CCCC3)c2c1
InChIInChI=1S/C16H17N5O3S2/c1-23-9-6-7-12-11(8-9)13(25-10-4-2-3-5-10)14(26-12)24-16(22)17-15-18-20-21-19-15/h6-8,10H,2-5H2,1H3,(H2,17,18,19,20,21,22)
InChIKeyNZRYHMSDWJKAEH-UHFFFAOYSA-N
XLogP4.07
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate?
The IUPAC name of (3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate (CID 69360960) is (3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate.
What is the SMILES notation for (3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate?
The canonical SMILES for (3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate is COc1ccc2sc(OC(=O)Nc3nn[nH]n3)c(SC3CCCC3)c2c1.
What is the InChIKey of (3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate?
The InChIKey is NZRYHMSDWJKAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-23-9-6-7-12-11(8-9)13(25-10-4-2-3-5-10)14(26-12)24-16(22)17-15-18-20-21-19-15/h6-8,10H,2-5H2,1H3,(H2,17,18,19,20,21,22).
What are the key properties of (3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate?
(3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate has a molecular weight of 391.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopentylsulfanyl-5-methoxy-1-benzothiophen-2-yl) N-(2H-tetrazol-5-yl)carbamate is sourced from PubChem (CID 69360960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).