(Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid

C19H21NO4S — CID 44374458

IUPAC(Z)-6-(4-pyridin-3-yl-2-thiophen-2-yl-1,3-dioxan-5-yl)hex-4-enoic acid
SMILESC1C(C(OC(O1)C2=CC=CS2)C3=CN=CC=C3)C/C=C\CCC(=O)O
InChIInChI=1S/C19H21NO4S/c21-17(22)9-3-1-2-6-15-13-23-19(16-8-5-11-25-16)24-18(15)14-7-4-10-20-12-14/h1-2,4-5,7-8,10-12,15,18-19H,3,6,9,13H2,(H,21,22)/b2-1-
InChIKeyTZGFTCJPPBRFFT-UPHRSURJSA-N
MW359.40 g/mol
LogP2.50
Rot. Bonds7

About (Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid

(Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid (PubChem CID 44374458) has the molecular formula C19H21NO4S and a molecular weight of 359.40 g/mol. Its IUPAC name is (Z)-6-(4-pyridin-3-yl-2-thiophen-2-yl-1,3-dioxan-5-yl)hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid
PubChem CID44374458
Molecular FormulaC19H21NO4S
Molecular Weight359.40 g/mol
Exact Mass359.12
IUPAC Name(Z)-6-(4-pyridin-3-yl-2-thiophen-2-yl-1,3-dioxan-5-yl)hex-4-enoic acid
SMILESC1C(C(OC(O1)C2=CC=CS2)C3=CN=CC=C3)C/C=C\CCC(=O)O
InChIInChI=1S/C19H21NO4S/c21-17(22)9-3-1-2-6-15-13-23-19(16-8-5-11-25-16)24-18(15)14-7-4-10-20-12-14/h1-2,4-5,7-8,10-12,15,18-19H,3,6,9,13H2,(H,21,22)/b2-1-
InChIKeyTZGFTCJPPBRFFT-UPHRSURJSA-N
XLogP2.50
TPSA96.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity459

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-6-[2-(1-Methyl-1-phenylsulfanyl-ethyl)-4-pyridin-3-yl-[1,3]dioxan-5-yl]-hex-4-enoic acid
CID 44374425
(Z)-6-(2,4-Di-pyridin-3-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid
CID 44374436
3-{4-[2-(Phenyl-thiophen-2-yl-methoxy)-ethyl]-piperidin-1-ylmethyl}-pyridine
CID 10810543
(Z)-6-(4-Pyridin-3-yl-2-thiophen-3-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid
CID 44374462
(Z)-6-[2-(1,1-Dimethyl-2-phenyl-ethyl)-4-pyridin-3-yl-[1,3]dioxan-5-yl]-hex-4-enoic acid
CID 44374560
(Z)-6-[2-(1-Benzenesulfonyl-1-methyl-ethyl)-4-pyridin-3-yl-[1,3]dioxan-5-yl]-hex-4-enoic acid
CID 44374590
(Z)-6-{2-[1-(2-Cyano-phenylsulfanyl)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374623
(Z)-6-((4S,5R)-2,2-Dimethyl-4-pyridin-3-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid
CID 9972369
(Z)-7-[(2S,3S,4R)-4-(Biphenyl-4-ylmethoxy)-2-pyridin-3-yl-tetrahydro-thiophen-3-yl]-hept-4-enoic acid
CID 44305326
(Z)-7-[(2S,3S,4S)-4-(Biphenyl-4-ylmethoxy)-2-pyridin-3-yl-tetrahydro-thiophen-3-yl]-hept-4-enoic acid
CID 44305343
(Z)-7-[(2S,3S,4S)-4-(Biphenyl-4-ylmethoxy)-2-pyridin-3-yl-tetrahydro-thiophen-3-yl]-hept-5-enoic acid
CID 44305452
8-[(3-Methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745758

Frequently Asked Questions

What is the IUPAC name of (Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid?
The IUPAC name of (Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid (CID 44374458) is (Z)-6-(4-pyridin-3-yl-2-thiophen-2-yl-1,3-dioxan-5-yl)hex-4-enoic acid.
What is the SMILES notation for (Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid?
The canonical SMILES for (Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid is C1C(C(OC(O1)C2=CC=CS2)C3=CN=CC=C3)C/C=C\CCC(=O)O.
What is the InChIKey of (Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid?
The InChIKey is TZGFTCJPPBRFFT-UPHRSURJSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-17(22)9-3-1-2-6-15-13-23-19(16-8-5-11-25-16)24-18(15)14-7-4-10-20-12-14/h1-2,4-5,7-8,10-12,15,18-19H,3,6,9,13H2,(H,21,22)/b2-1-.
What are the key properties of (Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid?
(Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid has a molecular weight of 359.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(4-Pyridin-3-yl-2-thiophen-2-yl-[1,3]dioxan-5-yl)-hex-4-enoic acid is sourced from PubChem (CID 44374458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).