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

C14H19NO3S2 — CID 51173105

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1(NC(=O)c2csc3c2CCCC3)CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO3S2/c1-14(6-7-20(17,18)9-14)15-13(16)11-8-19-12-5-3-2-4-10(11)12/h8H,2-7,9H2,1H3,(H,15,16)
InChIKeyPEOUTHKHLVDUTB-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.93
Rot. Bonds2

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

N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 51173105) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID51173105
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1(NC(=O)c2csc3c2CCCC3)CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO3S2/c1-14(6-7-20(17,18)9-14)15-13(16)11-8-19-12-5-3-2-4-10(11)12/h8H,2-7,9H2,1H3,(H,15,16)
InChIKeyPEOUTHKHLVDUTB-UHFFFAOYSA-N
XLogP1.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 51173105) is N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1(NC(=O)c2csc3c2CCCC3)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PEOUTHKHLVDUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-14(6-7-20(17,18)9-14)15-13(16)11-8-19-12-5-3-2-4-10(11)12/h8H,2-7,9H2,1H3,(H,15,16).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 313.44 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 51173105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).