3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C14H15NO4S — CID 76918833

IUPAC3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2C(=O)CCCCC2=O)c1
InChIInChI=1S/C14H15NO4S/c16-12-3-1-2-4-13(17)15(12)8-11-7-10(9-20-11)5-6-14(18)19/h5-7,9H,1-4,8H2,(H,18,19)
InChIKeyDLSBDYJPZUPNBD-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.28
Rot. Bonds4

About 3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918833) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918833
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2C(=O)CCCCC2=O)c1
InChIInChI=1S/C14H15NO4S/c16-12-3-1-2-4-13(17)15(12)8-11-7-10(9-20-11)5-6-14(18)19/h5-7,9H,1-4,8H2,(H,18,19)
InChIKeyDLSBDYJPZUPNBD-UHFFFAOYSA-N
XLogP2.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918672
3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77111388
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76975584
3-[5-[(3,4-dimethylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79184658
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918726
3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918763
3-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919113
(E)-3-[5-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 62123422
3-[2-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917951
(E)-3-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 79942972
(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114237886

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918833) is 3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CN2C(=O)CCCCC2=O)c1.
What is the InChIKey of 3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is DLSBDYJPZUPNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c16-12-3-1-2-4-13(17)15(12)8-11-7-10(9-20-11)5-6-14(18)19/h5-7,9H,1-4,8H2,(H,18,19).
What are the key properties of 3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).