N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide

C11H10ClN3OS — CID 67662745

IUPACN-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(C(=O)NC(N)=NCl)cc2c1
InChIInChI=1S/C11H10ClN3OS/c1-6-2-3-8-7(4-6)5-9(17-8)10(16)14-11(13)15-12/h2-5H,1H3,(H3,13,14,15,16)
InChIKeyLYWFMVQWRXKJTM-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.41
Rot. Bonds1

About N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide

N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide (PubChem CID 67662745) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide
PubChem CID67662745
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC NameN-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(C(=O)NC(N)=NCl)cc2c1
InChIInChI=1S/C11H10ClN3OS/c1-6-2-3-8-7(4-6)5-9(17-8)10(16)14-11(13)15-12/h2-5H,1H3,(H3,13,14,15,16)
InChIKeyLYWFMVQWRXKJTM-UHFFFAOYSA-N
XLogP2.41
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide (CID 67662745) is N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2sc(C(=O)NC(N)=NCl)cc2c1.
What is the InChIKey of N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is LYWFMVQWRXKJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-6-2-3-8-7(4-6)5-9(17-8)10(16)14-11(13)15-12/h2-5H,1H3,(H3,13,14,15,16).
What are the key properties of N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide?
N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 267.74 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-chlorocarbamimidoyl)-5-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 67662745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).