3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide

C27H18ClF2N3O2S — CID 4249350

IUPAC3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCc1c(C=C(C#N)C(=O)Nc2ccc(SC(F)F)cc2)c2ccccn2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H18ClF2N3O2S/c1-16-22(14-18(15-31)26(35)32-20-9-11-21(12-10-20)36-27(29)30)23-4-2-3-13-33(23)24(16)25(34)17-5-7-19(28)8-6-17/h2-14,27H,1H3,(H,32,35)
InChIKeyVRWQUMUBNAUYSL-UHFFFAOYSA-N
MW521.98 g/mol
LogP6.99
Rot. Bonds7

About 3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide

3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 4249350) has the molecular formula C27H18ClF2N3O2S and a molecular weight of 521.98 g/mol. Its IUPAC name is 3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID4249350
Molecular FormulaC27H18ClF2N3O2S
Molecular Weight521.98 g/mol
Exact Mass521.08
IUPAC Name3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCc1c(C=C(C#N)C(=O)Nc2ccc(SC(F)F)cc2)c2ccccn2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H18ClF2N3O2S/c1-16-22(14-18(15-31)26(35)32-20-9-11-21(12-10-20)36-27(29)30)23-4-2-3-13-33(23)24(16)25(34)17-5-7-19(28)8-6-17/h2-14,27H,1H3,(H,32,35)
InChIKeyVRWQUMUBNAUYSL-UHFFFAOYSA-N
XLogP6.99
TPSA74.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 2423517
(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 8866321
2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4292597
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095105
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide
CID 6038822
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2383887
3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4022534
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 7966854
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile
CID 6165665
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 3557413
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 877047

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide (CID 4249350) is 3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide is Cc1c(C=C(C#N)C(=O)Nc2ccc(SC(F)F)cc2)c2ccccn2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is VRWQUMUBNAUYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF2N3O2S/c1-16-22(14-18(15-31)26(35)32-20-9-11-21(12-10-20)36-27(29)30)23-4-2-3-13-33(23)24(16)25(34)17-5-7-19(28)8-6-17/h2-14,27H,1H3,(H,32,35).
What are the key properties of 3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide?
3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 521.98 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorobenzoyl)-2-methylindolizin-1-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 4249350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).