6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H22N2O2S2 — CID 2862078

IUPAC6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
InChIInChI=1S/C18H22N2O2S2/c1-18(2,3)10-6-7-11-13(9-10)24-17(14(11)15(19)21)20-16(22)12-5-4-8-23-12/h4-5,8,10H,6-7,9H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyHDGKHDYBUHGEKE-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.31
Rot. Bonds3

About 6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2862078) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2862078
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
InChIInChI=1S/C18H22N2O2S2/c1-18(2,3)10-6-7-11-13(9-10)24-17(14(11)15(19)21)20-16(22)12-5-4-8-23-12/h4-5,8,10H,6-7,9H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyHDGKHDYBUHGEKE-UHFFFAOYSA-N
XLogP4.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2862078) is 6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1.
What is the InChIKey of 6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HDGKHDYBUHGEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-18(2,3)10-6-7-11-13(9-10)24-17(14(11)15(19)21)20-16(22)12-5-4-8-23-12/h4-5,8,10H,6-7,9H2,1-3H3,(H2,19,21)(H,20,22).
What are the key properties of 6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 362.52 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2862078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).