3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C14H17NO3S — CID 76918672

IUPAC3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CCCCCC2=O)c1
InChIInChI=1S/C14H17NO3S/c16-13-4-2-1-3-7-15(13)9-12-8-11(10-19-12)5-6-14(17)18/h5-6,8,10H,1-4,7,9H2,(H,17,18)
InChIKeyNTMTYFJSZBYMEH-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.75
Rot. Bonds4

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

3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918672) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918672
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CCCCCC2=O)c1
InChIInChI=1S/C14H17NO3S/c16-13-4-2-1-3-7-15(13)9-12-8-11(10-19-12)5-6-14(17)18/h5-6,8,10H,1-4,7,9H2,(H,17,18)
InChIKeyNTMTYFJSZBYMEH-UHFFFAOYSA-N
XLogP2.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918833
3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917766
3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79700783
3-[4-fluoro-3-[(2-oxopiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76906713
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918726
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918763
3-[5-[(3,4-dimethylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79184658
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
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484
3-[5-[(4-methoxycarbonylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919088

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918672) is 3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CN2CCCCCC2=O)c1.
What is the InChIKey of 3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is NTMTYFJSZBYMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13-4-2-1-3-7-15(13)9-12-8-11(10-19-12)5-6-14(17)18/h5-6,8,10H,1-4,7,9H2,(H,17,18).
What are the key properties of 3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-oxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).