(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C14H16N2O3S — CID 80586037

IUPAC(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCC2CCCS2)nc1
InChIInChI=1S/C14H16N2O3S/c17-13(18)6-4-10-3-5-12(15-8-10)14(19)16-9-11-2-1-7-20-11/h3-6,8,11H,1-2,7,9H2,(H,16,19)(H,17,18)/b6-4+
InChIKeyPFJIBLXJYMFYKH-GQCTYLIASA-N
MW292.36 g/mol
LogP1.80
Rot. Bonds5

About (E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80586037) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID80586037
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCC2CCCS2)nc1
InChIInChI=1S/C14H16N2O3S/c17-13(18)6-4-10-3-5-12(15-8-10)14(19)16-9-11-2-1-7-20-11/h3-6,8,11H,1-2,7,9H2,(H,16,19)(H,17,18)/b6-4+
InChIKeyPFJIBLXJYMFYKH-GQCTYLIASA-N
XLogP1.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(methylamino)-N-(thiolan-2-ylmethyl)pyridine-2-carboxamide
CID 113436225
(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415116
(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978753
(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 80612372
5-(3-hydroxyprop-1-ynyl)-N-(thian-2-ylmethyl)pyridine-2-carboxamide
CID 80612844
(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115341006
3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 115408483
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106376541
3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978820

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 80586037) is (E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)NCC2CCCS2)nc1.
What is the InChIKey of (E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PFJIBLXJYMFYKH-GQCTYLIASA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-13(18)6-4-10-3-5-12(15-8-10)14(19)16-9-11-2-1-7-20-11/h3-6,8,11H,1-2,7,9H2,(H,16,19)(H,17,18)/b6-4+.
What are the key properties of (E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80586037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).