5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid

C18H19NO4S — CID 120552822

IUPAC5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCCCCC2/C=C/c2cccs2)o1
InChIInChI=1S/C18H19NO4S/c20-17(15-9-10-16(23-15)18(21)22)19-11-3-1-2-5-13(19)7-8-14-6-4-12-24-14/h4,6-10,12-13H,1-3,5,11H2,(H,21,22)/b8-7+
InChIKeyZSRAKLOHIWSMTQ-BQYQJAHWSA-N
MW345.42 g/mol
LogP4.14
Rot. Bonds4

About 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid

5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid (PubChem CID 120552822) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid
PubChem CID120552822
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCCCCC2/C=C/c2cccs2)o1
InChIInChI=1S/C18H19NO4S/c20-17(15-9-10-16(23-15)18(21)22)19-11-3-1-2-5-13(19)7-8-14-6-4-12-24-14/h4,6-10,12-13H,1-3,5,11H2,(H,21,22)/b8-7+
InChIKeyZSRAKLOHIWSMTQ-BQYQJAHWSA-N
XLogP4.14
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[(2R)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124890677
2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carboxamide
CID 75502233
6-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyridine-2-carboxylic acid
CID 120552827
5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 86787404
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
5-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574550
5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574551
4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674341
5-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]furan-2-carboxylic acid
CID 124574603
(E)-3-thiophen-2-yl-1-[2-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
CID 117054526
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(5-chlorofuran-2-yl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30545695

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid (CID 120552822) is 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCCCCC2/C=C/c2cccs2)o1.
What is the InChIKey of 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid?
The InChIKey is ZSRAKLOHIWSMTQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-17(15-9-10-16(23-15)18(21)22)19-11-3-1-2-5-13(19)7-8-14-6-4-12-24-14/h4,6-10,12-13H,1-3,5,11H2,(H,21,22)/b8-7+.
What are the key properties of 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid?
5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(E)-2-thiophen-2-ylethenyl]azepane-1-carbonyl]furan-2-carboxylic acid is sourced from PubChem (CID 120552822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).