N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide

C20H20N6OS2 — CID 2925159

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
SMILESCCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H20N6OS2/c1-2-16(29-20-23-24-25-26(20)13-8-4-3-5-9-13)18(27)22-19-15(12-21)14-10-6-7-11-17(14)28-19/h3-5,8-9,16H,2,6-7,10-11H2,1H3,(H,22,27)
InChIKeyCOWHODSSMYYRCO-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.98
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide (PubChem CID 2925159) has the molecular formula C20H20N6OS2 and a molecular weight of 424.56 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
PubChem CID2925159
Molecular FormulaC20H20N6OS2
Molecular Weight424.56 g/mol
Exact Mass424.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
SMILESCCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H20N6OS2/c1-2-16(29-20-23-24-25-26(20)13-8-4-3-5-9-13)18(27)22-19-15(12-21)14-10-6-7-11-17(14)28-19/h3-5,8-9,16H,2,6-7,10-11H2,1H3,(H,22,27)
InChIKeyCOWHODSSMYYRCO-UHFFFAOYSA-N
XLogP3.98
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide (CID 2925159) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide is CCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
The InChIKey is COWHODSSMYYRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS2/c1-2-16(29-20-23-24-25-26(20)13-8-4-3-5-9-13)18(27)22-19-15(12-21)14-10-6-7-11-17(14)28-19/h3-5,8-9,16H,2,6-7,10-11H2,1H3,(H,22,27).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide has a molecular weight of 424.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide is sourced from PubChem (CID 2925159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).