N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide

C26H27ClFN3O2S — CID 170292485

IUPACN-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide
SMILESC=C/C=c1\c(=C)nc(SCC(=C)/C=C(/F)C=C)n(CCCC(=O)NCc2cccc(Cl)c2)c1=O
InChIInChI=1S/C26H27ClFN3O2S/c1-5-9-23-19(4)30-26(34-17-18(3)14-22(28)6-2)31(25(23)33)13-8-12-24(32)29-16-20-10-7-11-21(27)15-20/h5-7,9-11,14-15H,1-4,8,12-13,16-17H2,(H,29,32)/b22-14+,23-9+
InChIKeyMFBWERPMKNVPOP-MZBREWSTSA-N
MW500.04 g/mol
LogP4.06
Rot. Bonds12

About N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide

N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide (PubChem CID 170292485) has the molecular formula C26H27ClFN3O2S and a molecular weight of 500.04 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide
PubChem CID170292485
Molecular FormulaC26H27ClFN3O2S
Molecular Weight500.04 g/mol
Exact Mass499.15
IUPAC NameN-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide
SMILESC=C/C=c1\c(=C)nc(SCC(=C)/C=C(/F)C=C)n(CCCC(=O)NCc2cccc(Cl)c2)c1=O
InChIInChI=1S/C26H27ClFN3O2S/c1-5-9-23-19(4)30-26(34-17-18(3)14-22(28)6-2)31(25(23)33)13-8-12-24(32)29-16-20-10-7-11-21(27)15-20/h5-7,9-11,14-15H,1-4,8,12-13,16-17H2,(H,29,32)/b22-14+,23-9+
InChIKeyMFBWERPMKNVPOP-MZBREWSTSA-N
XLogP4.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide (CID 170292485) is N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide is C=C/C=c1\c(=C)nc(SCC(=C)/C=C(/F)C=C)n(CCCC(=O)NCc2cccc(Cl)c2)c1=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide?
The InChIKey is MFBWERPMKNVPOP-MZBREWSTSA-N. The full InChI is InChI=1S/C26H27ClFN3O2S/c1-5-9-23-19(4)30-26(34-17-18(3)14-22(28)6-2)31(25(23)33)13-8-12-24(32)29-16-20-10-7-11-21(27)15-20/h5-7,9-11,14-15H,1-4,8,12-13,16-17H2,(H,29,32)/b22-14+,23-9+.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide?
N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide has a molecular weight of 500.04 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-[(5E)-2-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]sulfanyl-4-methylidene-6-oxo-5-prop-2-enylidenepyrimidin-1-yl]butanamide is sourced from PubChem (CID 170292485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).