N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide

C22H17Cl2N5O2S — CID 1227818

IUPACN-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
SMILESCC(=NNC(=O)c1sc2cccc(Cl)c2c1Cl)c1ccc(NC(=O)c2ccnn2C)cc1
InChIInChI=1S/C22H17Cl2N5O2S/c1-12(13-6-8-14(9-7-13)26-21(30)16-10-11-25-29(16)2)27-28-22(31)20-19(24)18-15(23)4-3-5-17(18)32-20/h3-11H,1-2H3,(H,26,30)(H,28,31)
InChIKeyDZJKPBNULKUUDA-UHFFFAOYSA-N
MW486.38 g/mol
LogP5.35
Rot. Bonds5

About N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide

N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide (PubChem CID 1227818) has the molecular formula C22H17Cl2N5O2S and a molecular weight of 486.38 g/mol. Its IUPAC name is N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
PubChem CID1227818
Molecular FormulaC22H17Cl2N5O2S
Molecular Weight486.38 g/mol
Exact Mass485.05
IUPAC NameN-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
SMILESCC(=NNC(=O)c1sc2cccc(Cl)c2c1Cl)c1ccc(NC(=O)c2ccnn2C)cc1
InChIInChI=1S/C22H17Cl2N5O2S/c1-12(13-6-8-14(9-7-13)26-21(30)16-10-11-25-29(16)2)27-28-22(31)20-19(24)18-15(23)4-3-5-17(18)32-20/h3-11H,1-2H3,(H,26,30)(H,28,31)
InChIKeyDZJKPBNULKUUDA-UHFFFAOYSA-N
XLogP5.35
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide (CID 1227818) is N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide is CC(=NNC(=O)c1sc2cccc(Cl)c2c1Cl)c1ccc(NC(=O)c2ccnn2C)cc1.
What is the InChIKey of N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is DZJKPBNULKUUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O2S/c1-12(13-6-8-14(9-7-13)26-21(30)16-10-11-25-29(16)2)27-28-22(31)20-19(24)18-15(23)4-3-5-17(18)32-20/h3-11H,1-2H3,(H,26,30)(H,28,31).
What are the key properties of N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide?
N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 486.38 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-[(3,4-dichloro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1227818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).