2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H20N2O2S — CID 5162557

IUPAC2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1C
InChIInChI=1S/C18H20N2O2S/c1-10-7-8-12(9-11(10)2)17(22)20-18-15(16(19)21)13-5-3-4-6-14(13)23-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22)
InChIKeyIXPZHXJUKNELLR-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.59
Rot. Bonds3

About 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5162557) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5162557
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1C
InChIInChI=1S/C18H20N2O2S/c1-10-7-8-12(9-11(10)2)17(22)20-18-15(16(19)21)13-5-3-4-6-14(13)23-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22)
InChIKeyIXPZHXJUKNELLR-UHFFFAOYSA-N
XLogP3.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5162557) is 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1C.
What is the InChIKey of 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IXPZHXJUKNELLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-10-7-8-12(9-11(10)2)17(22)20-18-15(16(19)21)13-5-3-4-6-14(13)23-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22).
What are the key properties of 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5162557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).