4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one

C18H21N3O2S — CID 58381365

IUPAC4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one
SMILESCOc1ccc(C(=O)CCCN(C)C)c2nc(-c3cccs3)[nH]c12
InChIInChI=1S/C18H21N3O2S/c1-21(2)10-4-6-13(22)12-8-9-14(23-3)17-16(12)19-18(20-17)15-7-5-11-24-15/h5,7-9,11H,4,6,10H2,1-3H3,(H,19,20)
InChIKeyJQQZWTBTNCBDRA-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.82
Rot. Bonds7

About 4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one

4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one (PubChem CID 58381365) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one
PubChem CID58381365
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one
SMILESCOc1ccc(C(=O)CCCN(C)C)c2nc(-c3cccs3)[nH]c12
InChIInChI=1S/C18H21N3O2S/c1-21(2)10-4-6-13(22)12-8-9-14(23-3)17-16(12)19-18(20-17)15-7-5-11-24-15/h5,7-9,11H,4,6,10H2,1-3H3,(H,19,20)
InChIKeyJQQZWTBTNCBDRA-UHFFFAOYSA-N
XLogP3.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one?
The IUPAC name of 4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one (CID 58381365) is 4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one is COc1ccc(C(=O)CCCN(C)C)c2nc(-c3cccs3)[nH]c12.
What is the InChIKey of 4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one?
The InChIKey is JQQZWTBTNCBDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-21(2)10-4-6-13(22)12-8-9-14(23-3)17-16(12)19-18(20-17)15-7-5-11-24-15/h5,7-9,11H,4,6,10H2,1-3H3,(H,19,20).
What are the key properties of 4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one?
4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one has a molecular weight of 343.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(7-methoxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)butan-1-one is sourced from PubChem (CID 58381365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).