(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C14H19NO2S2 — CID 114237886

IUPAC(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCSC1CCN(Cc2cc(/C=C/C(=O)O)cs2)CC1
InChIInChI=1S/C14H19NO2S2/c1-18-12-4-6-15(7-5-12)9-13-8-11(10-19-13)2-3-14(16)17/h2-3,8,10,12H,4-7,9H2,1H3,(H,16,17)/b3-2+
InChIKeyHPYQVSLRROIRBP-NSCUHMNNSA-N
MW297.44 g/mol
LogP3.17
Rot. Bonds5

About (E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 114237886) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is (E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID114237886
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC Name(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCSC1CCN(Cc2cc(/C=C/C(=O)O)cs2)CC1
InChIInChI=1S/C14H19NO2S2/c1-18-12-4-6-15(7-5-12)9-13-8-11(10-19-13)2-3-14(16)17/h2-3,8,10,12H,4-7,9H2,1H3,(H,16,17)/b3-2+
InChIKeyHPYQVSLRROIRBP-NSCUHMNNSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919113
(E)-3-[5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 106837447
3-[5-[(4-methoxycarbonylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919088
3-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918726
3-[5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77073258
3-[5-[(3,4-dimethylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 79184658
(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
(E)-3-[5-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 62123422
3-[5-[(3,5-dioxopiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77111388
(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
3-[5-[(3-ethoxypiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918769

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 114237886) is (E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CSC1CCN(Cc2cc(/C=C/C(=O)O)cs2)CC1.
What is the InChIKey of (E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is HPYQVSLRROIRBP-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-18-12-4-6-15(7-5-12)9-13-8-11(10-19-13)2-3-14(16)17/h2-3,8,10,12H,4-7,9H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-methylsulfanylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 114237886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).