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

C20H17N3O3S — CID 1117861

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESN#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
InChIInChI=1S/C20H17N3O3S/c21-11-15-12-5-3-4-8-16(12)27-18(15)22-17(24)9-10-23-19(25)13-6-1-2-7-14(13)20(23)26/h1-2,6-7H,3-5,8-10H2,(H,22,24)
InChIKeySJQZJGBNMVTESZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.12
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1117861) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1117861
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESN#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2
InChIInChI=1S/C20H17N3O3S/c21-11-15-12-5-3-4-8-16(12)27-18(15)22-17(24)9-10-23-19(25)13-6-1-2-7-14(13)20(23)26/h1-2,6-7H,3-5,8-10H2,(H,22,24)
InChIKeySJQZJGBNMVTESZ-UHFFFAOYSA-N
XLogP3.12
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.12
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)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 1117861) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide is N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is SJQZJGBNMVTESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c21-11-15-12-5-3-4-8-16(12)27-18(15)22-17(24)9-10-23-19(25)13-6-1-2-7-14(13)20(23)26/h1-2,6-7H,3-5,8-10H2,(H,22,24).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 379.44 g/mol, XLogP of 3.12, 4 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)-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1117861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).