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

C21H19N3O3S — CID 1112347

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESN#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
InChIInChI=1S/C21H19N3O3S/c22-12-16-13-6-3-4-9-17(13)28-19(16)23-18(25)10-5-11-24-20(26)14-7-1-2-8-15(14)21(24)27/h1-2,7-8H,3-6,9-11H2,(H,23,25)
InChIKeyTYJVIFNJZCZVNL-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.51
Rot. Bonds5

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 1112347) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID1112347
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESN#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
InChIInChI=1S/C21H19N3O3S/c22-12-16-13-6-3-4-9-17(13)28-19(16)23-18(25)10-5-11-24-20(26)14-7-1-2-8-15(14)21(24)27/h1-2,7-8H,3-6,9-11H2,(H,23,25)
InChIKeyTYJVIFNJZCZVNL-UHFFFAOYSA-N
XLogP3.51
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 1112347) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide is N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is TYJVIFNJZCZVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c22-12-16-13-6-3-4-9-17(13)28-19(16)23-18(25)10-5-11-24-20(26)14-7-1-2-8-15(14)21(24)27/h1-2,7-8H,3-6,9-11H2,(H,23,25).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 393.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 1112347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).