3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide

C29H29ClFN3O4S — CID 6618459

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide
SMILESCCOc1ccccc1NC(SCc1c(F)cccc1Cl)=C(C#N)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C29H29ClFN3O4S/c1-4-38-25-11-6-5-10-24(25)34-29(39-18-21-22(30)8-7-9-23(21)31)20(17-32)28(35)33-15-14-19-12-13-26(36-2)27(16-19)37-3/h5-13,16,34H,4,14-15,18H2,1-3H3,(H,33,35)
InChIKeyYQKBOBNXWDHUBG-UHFFFAOYSA-N
MW570.09 g/mol
LogP6.33
Rot. Bonds13

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide (PubChem CID 6618459) has the molecular formula C29H29ClFN3O4S and a molecular weight of 570.09 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide
PubChem CID6618459
Molecular FormulaC29H29ClFN3O4S
Molecular Weight570.09 g/mol
Exact Mass569.16
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide
SMILESCCOc1ccccc1NC(SCc1c(F)cccc1Cl)=C(C#N)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C29H29ClFN3O4S/c1-4-38-25-11-6-5-10-24(25)34-29(39-18-21-22(30)8-7-9-23(21)31)20(17-32)28(35)33-15-14-19-12-13-26(36-2)27(16-19)37-3/h5-13,16,34H,4,14-15,18H2,1-3H3,(H,33,35)
InChIKeyYQKBOBNXWDHUBG-UHFFFAOYSA-N
XLogP6.33
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(2-fluorophenyl)urea
CID 108891607
(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide
CID 45105787
1-(2,6-difluorophenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891619
N-benzyl-2-cyano-3-(2-ethoxyanilino)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 4077245
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877150
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9197331
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
2-[(2,6-dichlorophenyl)methylsulfanyl-(2-fluoroanilino)methylidene]propanedinitrile
CID 5120065
1-(2,5-difluorophenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891763
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531671

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide (CID 6618459) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide is CCOc1ccccc1NC(SCc1c(F)cccc1Cl)=C(C#N)C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide?
The InChIKey is YQKBOBNXWDHUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O4S/c1-4-38-25-11-6-5-10-24(25)34-29(39-18-21-22(30)8-7-9-23(21)31)20(17-32)28(35)33-15-14-19-12-13-26(36-2)27(16-19)37-3/h5-13,16,34H,4,14-15,18H2,1-3H3,(H,33,35).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide has a molecular weight of 570.09 g/mol, XLogP of 6.33, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyanilino)prop-2-enamide is sourced from PubChem (CID 6618459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).