[2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate

C19H19NO3S2 — CID 164827641

IUPAC[2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate
SMILESCOc1ccc(OC(=O)/C=C\c2ccncc2)c(C2SCCCS2)c1
InChIInChI=1S/C19H19NO3S2/c1-22-15-4-5-17(16(13-15)19-24-11-2-12-25-19)23-18(21)6-3-14-7-9-20-10-8-14/h3-10,13,19H,2,11-12H2,1H3/b6-3-
InChIKeyIKRGBFCOCKNMAO-UTCJRWHESA-N
MW373.50 g/mol
LogP4.58
Rot. Bonds5

About [2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate

[2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate (PubChem CID 164827641) has the molecular formula C19H19NO3S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate
PubChem CID164827641
Molecular FormulaC19H19NO3S2
Molecular Weight373.50 g/mol
Exact Mass373.08
IUPAC Name[2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate
SMILESCOc1ccc(OC(=O)/C=C\c2ccncc2)c(C2SCCCS2)c1
InChIInChI=1S/C19H19NO3S2/c1-22-15-4-5-17(16(13-15)19-24-11-2-12-25-19)23-18(21)6-3-14-7-9-20-10-8-14/h3-10,13,19H,2,11-12H2,1H3/b6-3-
InChIKeyIKRGBFCOCKNMAO-UTCJRWHESA-N
XLogP4.58
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7997515
[4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 164827592
[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144703857
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
(E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one;hydrochloride
CID 6446753
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
(Z)-but-2-enedioate;bis((E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one)
CID 20840603
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]pyridine
CID 144798319

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate?
The IUPAC name of [2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate (CID 164827641) is [2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate.
What is the SMILES notation for [2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate?
The canonical SMILES for [2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate is COc1ccc(OC(=O)/C=C\c2ccncc2)c(C2SCCCS2)c1.
What is the InChIKey of [2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate?
The InChIKey is IKRGBFCOCKNMAO-UTCJRWHESA-N. The full InChI is InChI=1S/C19H19NO3S2/c1-22-15-4-5-17(16(13-15)19-24-11-2-12-25-19)23-18(21)6-3-14-7-9-20-10-8-14/h3-10,13,19H,2,11-12H2,1H3/b6-3-.
What are the key properties of [2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate?
[2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate has a molecular weight of 373.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 164827641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).