[(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate

C32H35FN2O4S — CID 169135303

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate
SMILESC=C/C=C(\C=C)COC(=O)Nc1cccc(/C(=C(\c2ccc(F)cc2OCCOC)c2sccc2C)N(C)C)c1
InChIInChI=1S/C32H35FN2O4S/c1-7-10-23(8-2)21-39-32(36)34-26-12-9-11-24(19-26)30(35(4)5)29(31-22(3)15-18-40-31)27-14-13-25(33)20-28(27)38-17-16-37-6/h7-15,18-20H,1-2,16-17,21H2,3-6H3,(H,34,36)/b23-10+,30-29-
InChIKeyBITSXVFBWRGKPK-IFJFHPDNSA-N
MW562.71 g/mol
LogP7.55
Rot. Bonds13

About [(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate

[(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate (PubChem CID 169135303) has the molecular formula C32H35FN2O4S and a molecular weight of 562.71 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate
PubChem CID169135303
Molecular FormulaC32H35FN2O4S
Molecular Weight562.71 g/mol
Exact Mass562.23
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate
SMILESC=C/C=C(\C=C)COC(=O)Nc1cccc(/C(=C(\c2ccc(F)cc2OCCOC)c2sccc2C)N(C)C)c1
InChIInChI=1S/C32H35FN2O4S/c1-7-10-23(8-2)21-39-32(36)34-26-12-9-11-24(19-26)30(35(4)5)29(31-22(3)15-18-40-31)27-14-13-25(33)20-28(27)38-17-16-37-6/h7-15,18-20H,1-2,16-17,21H2,3-6H3,(H,34,36)/b23-10+,30-29-
InChIKeyBITSXVFBWRGKPK-IFJFHPDNSA-N
XLogP7.55
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid
CID 169136497
[(2E)-2-ethenylpenta-2,4-dienyl] N-(6-formyl-3-pyridinyl)carbamate
CID 144940827
ethyl N-[3-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]carbamate
CID 17427553
N-[3-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-methylthiophene-2-carboxamide
CID 28934845
2-methoxyethyl N-[3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]phenyl]carbamate
CID 47077792
2-chloro-4-fluoro-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 46569659
(3-fluorophenyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 104659113
2-(methylamino)ethyl N-(3-fluorophenyl)carbamate
CID 79338015
(3-fluorophenyl) 3-methylthiophene-2-carboxylate
CID 3959751
N-(3-bromophenyl)-3-methylthiophene-2-carboxamide
CID 3480316
[2-(3-chloroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502493
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835033

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate (CID 169135303) is [(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate is C=C/C=C(\C=C)COC(=O)Nc1cccc(/C(=C(\c2ccc(F)cc2OCCOC)c2sccc2C)N(C)C)c1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate?
The InChIKey is BITSXVFBWRGKPK-IFJFHPDNSA-N. The full InChI is InChI=1S/C32H35FN2O4S/c1-7-10-23(8-2)21-39-32(36)34-26-12-9-11-24(19-26)30(35(4)5)29(31-22(3)15-18-40-31)27-14-13-25(33)20-28(27)38-17-16-37-6/h7-15,18-20H,1-2,16-17,21H2,3-6H3,(H,34,36)/b23-10+,30-29-.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate?
[(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate has a molecular weight of 562.71 g/mol, XLogP of 7.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] N-[3-[(Z)-1-(dimethylamino)-2-[4-fluoro-2-(2-methoxyethoxy)phenyl]-2-(3-methylthiophen-2-yl)ethenyl]phenyl]carbamate is sourced from PubChem (CID 169135303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).