2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C13H18N2O3S2 — CID 4123229

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2
InChIInChI=1S/C13H18N2O3S2/c14-12-11(9-3-1-2-4-10(9)19-12)13(16)15-8-5-6-20(17,18)7-8/h8H,1-7,14H2,(H,15,16)
InChIKeySZZQJIZRFDUFPG-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.13
Rot. Bonds2

About 2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4123229) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4123229
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2
InChIInChI=1S/C13H18N2O3S2/c14-12-11(9-3-1-2-4-10(9)19-12)13(16)15-8-5-6-20(17,18)7-8/h8H,1-7,14H2,(H,15,16)
InChIKeySZZQJIZRFDUFPG-UHFFFAOYSA-N
XLogP1.13
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4123229) is 2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SZZQJIZRFDUFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c14-12-11(9-3-1-2-4-10(9)19-12)13(16)15-8-5-6-20(17,18)7-8/h8H,1-7,14H2,(H,15,16).
What are the key properties of 2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4123229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).