3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid

C24H30FNO3S — CID 66591347

IUPAC3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESCCCCCCCCC(=O)N(C)Cc1csc(-c2ccc(C=CC(=O)O)c(F)c2)c1
InChIInChI=1S/C24H30FNO3S/c1-3-4-5-6-7-8-9-23(27)26(2)16-18-14-22(30-17-18)20-11-10-19(21(25)15-20)12-13-24(28)29/h10-15,17H,3-9,16H2,1-2H3,(H,28,29)
InChIKeyBTOBWPRTCXAGOH-UHFFFAOYSA-N
MW431.57 g/mol
LogP6.36
Rot. Bonds12

About 3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid

3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid (PubChem CID 66591347) has the molecular formula C24H30FNO3S and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid
PubChem CID66591347
Molecular FormulaC24H30FNO3S
Molecular Weight431.57 g/mol
Exact Mass431.19
IUPAC Name3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid
SMILESCCCCCCCCC(=O)N(C)Cc1csc(-c2ccc(C=CC(=O)O)c(F)c2)c1
InChIInChI=1S/C24H30FNO3S/c1-3-4-5-6-7-8-9-23(27)26(2)16-18-14-22(30-17-18)20-11-10-19(21(25)15-20)12-13-24(28)29/h10-15,17H,3-9,16H2,1-2H3,(H,28,29)
InChIKeyBTOBWPRTCXAGOH-UHFFFAOYSA-N
XLogP6.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)propanamide
CID 67512015
N-[(2-fluorophenyl)methyl]-N-methyl-3-phenylthiophene-2-carboxamide
CID 24685808
N-(4-fluorobenzyl)-N-methyl-3-phenyl-thiophene-2-carboxamide
CID 24819439
4-fluoro-N~1~-methyl-N~1~-(3-thienylmethyl)benzamide
CID 25642250
3-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 25642252
N-benzyl-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 29856455
N-Butyl-5-(3,4-difluorophenyl)-N-methyl-2-thiophenecarboxamide
CID 46082631
5-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide
CID 46082635
N-butyl-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 46082636
5-(4-fluorophenyl)-N-methyl-N-propylthiophene-2-carboxamide
CID 46083001
2-(4-fluorophenyl)-N-methyl-N-(1-thiophen-2-ylethyl)acetamide
CID 47014642
2-fluoro-N-methyl-N-[(thiophen-3-yl)methyl]benzamide
CID 53016428

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid (CID 66591347) is 3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid is CCCCCCCCC(=O)N(C)Cc1csc(-c2ccc(C=CC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is BTOBWPRTCXAGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3S/c1-3-4-5-6-7-8-9-23(27)26(2)16-18-14-22(30-17-18)20-11-10-19(21(25)15-20)12-13-24(28)29/h10-15,17H,3-9,16H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid?
3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 431.57 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[4-[[methyl(nonanoyl)amino]methyl]thiophen-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66591347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).