N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide

C21H19N3O3S — CID 5127969

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N3O3S/c1-12(24-20(26)14-8-5-6-9-15(14)21(24)27)18(25)23-19-16(11-22)13-7-3-2-4-10-17(13)28-19/h5-6,8-9,12H,2-4,7,10H2,1H3,(H,23,25)
InChIKeyXOUWMMDJOYRBEO-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.51
Rot. Bonds3

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 5127969) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID5127969
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19N3O3S/c1-12(24-20(26)14-8-5-6-9-15(14)21(24)27)18(25)23-19-16(11-22)13-7-3-2-4-10-17(13)28-19/h5-6,8-9,12H,2-4,7,10H2,1H3,(H,23,25)
InChIKeyXOUWMMDJOYRBEO-UHFFFAOYSA-N
XLogP3.51
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 5127969) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is XOUWMMDJOYRBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12(24-20(26)14-8-5-6-9-15(14)21(24)27)18(25)23-19-16(11-22)13-7-3-2-4-10-17(13)28-19/h5-6,8-9,12H,2-4,7,10H2,1H3,(H,23,25).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 393.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 5127969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).