6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid

C15H18N2O2S — CID 169229612

IUPAC6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(CN3CCCNCC3)cc2s1
InChIInChI=1S/C15H18N2O2S/c18-15(19)14-9-12-3-2-11(8-13(12)20-14)10-17-6-1-4-16-5-7-17/h2-3,8-9,16H,1,4-7,10H2,(H,18,19)
InChIKeyGGXLVEBIGJPBBN-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.39
Rot. Bonds3

About 6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid

6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 169229612) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID169229612
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(CN3CCCNCC3)cc2s1
InChIInChI=1S/C15H18N2O2S/c18-15(19)14-9-12-3-2-11(8-13(12)20-14)10-17-6-1-4-16-5-7-17/h2-3,8-9,16H,1,4-7,10H2,(H,18,19)
InChIKeyGGXLVEBIGJPBBN-UHFFFAOYSA-N
XLogP2.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648
6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid
CID 169229532
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
6-fluoro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 81105318

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid (CID 169229612) is 6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(CN3CCCNCC3)cc2s1.
What is the InChIKey of 6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is GGXLVEBIGJPBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-15(19)14-9-12-3-2-11(8-13(12)20-14)10-17-6-1-4-16-5-7-17/h2-3,8-9,16H,1,4-7,10H2,(H,18,19).
What are the key properties of 6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 169229612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).