tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate

C15H20N2O3S — CID 173285248

IUPACtert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc2c(s1)CC(C=O)CC2
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)17-13(16)12-7-10-5-4-9(8-18)6-11(10)21-12/h7-9H,4-6H2,1-3H3,(H2,16,17,19)
InChIKeyVOONYMORNCKWTN-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate

tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate (PubChem CID 173285248) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate
PubChem CID173285248
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nametert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc2c(s1)CC(C=O)CC2
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)17-13(16)12-7-10-5-4-9(8-18)6-11(10)21-12/h7-9H,4-6H2,1-3H3,(H2,16,17,19)
InChIKeyVOONYMORNCKWTN-UHFFFAOYSA-N
XLogP2.90
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate?
The IUPAC name of tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate (CID 173285248) is tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate?
The canonical SMILES for tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1cc2c(s1)CC(C=O)CC2.
What is the InChIKey of tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate?
The InChIKey is VOONYMORNCKWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)17-13(16)12-7-10-5-4-9(8-18)6-11(10)21-12/h7-9H,4-6H2,1-3H3,(H2,16,17,19).
What are the key properties of tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate?
tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate has a molecular weight of 308.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-formyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboximidoyl)carbamate is sourced from PubChem (CID 173285248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).