6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one

C18H15ClO3S — CID 75301545

IUPAC6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one
SMILESCOc1cc(C=CC=CC=CC=Cc2sccc2Cl)oc(=O)c1
InChIInChI=1S/C18H15ClO3S/c1-21-15-12-14(22-18(20)13-15)8-6-4-2-3-5-7-9-17-16(19)10-11-23-17/h2-13H,1H3
InChIKeyNIDZMYFXGLEUNO-UHFFFAOYSA-N
MW346.84 g/mol
LogP5.20
Rot. Bonds6

About 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one

6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one (PubChem CID 75301545) has the molecular formula C18H15ClO3S and a molecular weight of 346.84 g/mol. Its IUPAC name is 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one
PubChem CID75301545
Molecular FormulaC18H15ClO3S
Molecular Weight346.84 g/mol
Exact Mass346.04
IUPAC Name6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one
SMILESCOc1cc(C=CC=CC=CC=Cc2sccc2Cl)oc(=O)c1
InChIInChI=1S/C18H15ClO3S/c1-21-15-12-14(22-18(20)13-15)8-6-4-2-3-5-7-9-17-16(19)10-11-23-17/h2-13H,1H3
InChIKeyNIDZMYFXGLEUNO-UHFFFAOYSA-N
XLogP5.20
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.84
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one with MolForge

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Related Compounds

4-methoxy-6-[(E)-2-[4-[(E)-2-(4-methoxy-6-oxopyran-2-yl)ethenyl]phenyl]ethenyl]pyran-2-one
CID 57325500
4-methoxy-6-[(Z)-2-thiophen-2-ylethenyl]pyran-2-one
CID 92528555
4-methoxy-6-[(1E,3E,5E)-6-(2H-pyrrol-2-yl)hexa-1,3,5-trienyl]pyran-2-one
CID 86577248
4-methoxy-6-[(E)-2-(4-nitrophenyl)ethenyl]pyran-2-one
CID 158493032
methyl (E)-3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 131247546
4-methoxy-6-[(E)-2-(4-methoxycyclohexyl)ethenyl]pyran-2-one
CID 140504022
4-methoxy-6-[(E)-2-(3-nitrophenyl)ethenyl]pyran-2-one
CID 10423415
ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 169481309
4-methoxy-6-propan-2-ylpyran-2-one
CID 147687142
4-methoxy-6-(4-methoxyphenyl)pyran-2-one
CID 13237931
2-(2,6-dichloro-4-methoxyphenyl)thiophene
CID 166927499
5-(3-chlorothiophen-2-yl)-2-methoxybenzaldehyde
CID 107360530

Frequently Asked Questions

What is the IUPAC name of 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one?
The IUPAC name of 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one (CID 75301545) is 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one.
What is the SMILES notation for 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one?
The canonical SMILES for 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one is COc1cc(C=CC=CC=CC=Cc2sccc2Cl)oc(=O)c1.
What is the InChIKey of 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one?
The InChIKey is NIDZMYFXGLEUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3S/c1-21-15-12-14(22-18(20)13-15)8-6-4-2-3-5-7-9-17-16(19)10-11-23-17/h2-13H,1H3.
What are the key properties of 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one?
6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one has a molecular weight of 346.84 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(3-chlorothiophen-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one is sourced from PubChem (CID 75301545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).