5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine

C24H31F2NS — CID 126711086

IUPAC5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine
SMILESC=C(CCC(F)F)C1=C(C)CCN(Cc2ccc(C(=C/C)/C(C)=C\C)s2)C1=C
InChIInChI=1S/C24H31F2NS/c1-7-16(3)21(8-2)22-11-10-20(28-22)15-27-14-13-18(5)24(19(27)6)17(4)9-12-23(25)26/h7-8,10-11,23H,4,6,9,12-15H2,1-3,5H3/b16-7-,21-8+
InChIKeyQJSUUFOQHQDKNN-ITABGYNTSA-N
MW403.58 g/mol
LogP7.76
Rot. Bonds8

About 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine

5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine (PubChem CID 126711086) has the molecular formula C24H31F2NS and a molecular weight of 403.58 g/mol. Its IUPAC name is 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine.

Molecular Properties

Compound Name5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine
PubChem CID126711086
Molecular FormulaC24H31F2NS
Molecular Weight403.58 g/mol
Exact Mass403.21
IUPAC Name5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine
SMILESC=C(CCC(F)F)C1=C(C)CCN(Cc2ccc(C(=C/C)/C(C)=C\C)s2)C1=C
InChIInChI=1S/C24H31F2NS/c1-7-16(3)21(8-2)22-11-10-20(28-22)15-27-14-13-18(5)24(19(27)6)17(4)9-12-23(25)26/h7-8,10-11,23H,4,6,9,12-15H2,1-3,5H3/b16-7-,21-8+
InChIKeyQJSUUFOQHQDKNN-ITABGYNTSA-N
XLogP7.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.58
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine with MolForge

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Related Compounds

CID 129803206
CID 129803206
CID 58115746
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CID 58115843
CID 58115843
CID 66807113
CID 66807113
CID 70803685
CID 70803685
CID 70803695
CID 70803695
CID 70803733
CID 70803733
CID 88274733
CID 88274733
CID 123915508
CID 123915508
CID 130216957
CID 130216957
CID 132032803
CID 132032803
CID 134525337
CID 134525337

Frequently Asked Questions

What is the IUPAC name of 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine?
The IUPAC name of 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine (CID 126711086) is 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine.
What is the SMILES notation for 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine?
The canonical SMILES for 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine is C=C(CCC(F)F)C1=C(C)CCN(Cc2ccc(C(=C/C)/C(C)=C\C)s2)C1=C.
What is the InChIKey of 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine?
The InChIKey is QJSUUFOQHQDKNN-ITABGYNTSA-N. The full InChI is InChI=1S/C24H31F2NS/c1-7-16(3)21(8-2)22-11-10-20(28-22)15-27-14-13-18(5)24(19(27)6)17(4)9-12-23(25)26/h7-8,10-11,23H,4,6,9,12-15H2,1-3,5H3/b16-7-,21-8+.
What are the key properties of 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine?
5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine has a molecular weight of 403.58 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-difluoropent-1-en-2-yl)-4-methyl-1-[[5-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]thiophen-2-yl]methyl]-6-methylidene-2,3-dihydropyridine is sourced from PubChem (CID 126711086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).