6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

C18H19N3O4S — CID 45484341

IUPAC6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESCC1(C)CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C18H19N3O4S/c1-18(2)8-7-11-13(9-18)26-17(14(11)15(19)22)20-16(23)10-5-3-4-6-12(10)21(24)25/h3-6H,7-9H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyOMWFNWQNOYXWNV-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.52
Rot. Bonds4

About 6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (PubChem CID 45484341) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
PubChem CID45484341
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESCC1(C)CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C18H19N3O4S/c1-18(2)8-7-11-13(9-18)26-17(14(11)15(19)22)20-16(23)10-5-3-4-6-12(10)21(24)25/h3-6H,7-9H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyOMWFNWQNOYXWNV-UHFFFAOYSA-N
XLogP3.52
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The IUPAC name of 6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (CID 45484341) is 6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is CC1(C)CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1.
What is the InChIKey of 6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The InChIKey is OMWFNWQNOYXWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-18(2)8-7-11-13(9-18)26-17(14(11)15(19)22)20-16(23)10-5-3-4-6-12(10)21(24)25/h3-6H,7-9H2,1-2H3,(H2,19,22)(H,20,23).
What are the key properties of 6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide has a molecular weight of 373.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[(2-nitrobenzoyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 45484341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).