2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide

C22H22N2OS2 — CID 22235941

IUPAC2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(Sc1ccc(-c2csc3ccccc23)cc1)C(=O)NCC#N
InChIInChI=1S/C22H22N2OS2/c1-15(2)13-21(22(25)24-12-11-23)27-17-9-7-16(8-10-17)19-14-26-20-6-4-3-5-18(19)20/h3-10,14-15,21H,12-13H2,1-2H3,(H,24,25)
InChIKeyHUMSMACGOVYEFW-UHFFFAOYSA-N
MW394.57 g/mol
LogP5.71
Rot. Bonds7

About 2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide

2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 22235941) has the molecular formula C22H22N2OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
PubChem CID22235941
Molecular FormulaC22H22N2OS2
Molecular Weight394.57 g/mol
Exact Mass394.12
IUPAC Name2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(Sc1ccc(-c2csc3ccccc23)cc1)C(=O)NCC#N
InChIInChI=1S/C22H22N2OS2/c1-15(2)13-21(22(25)24-12-11-23)27-17-9-7-16(8-10-17)19-14-26-20-6-4-3-5-18(19)20/h3-10,14-15,21H,12-13H2,1-2H3,(H,24,25)
InChIKeyHUMSMACGOVYEFW-UHFFFAOYSA-N
XLogP5.71
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of 2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide (CID 22235941) is 2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for 2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide is CC(C)CC(Sc1ccc(-c2csc3ccccc23)cc1)C(=O)NCC#N.
What is the InChIKey of 2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is HUMSMACGOVYEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS2/c1-15(2)13-21(22(25)24-12-11-23)27-17-9-7-16(8-10-17)19-14-26-20-6-4-3-5-18(19)20/h3-10,14-15,21H,12-13H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 394.57 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-yl)phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 22235941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).