4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide

C28H22F3NO4S — CID 21041631

IUPAC4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C28H22F3NO4S/c1-35-23-15-24(36-2)21(26-14-20-5-3-4-6-25(20)37-26)13-19(23)11-12-22(33)17-7-9-18(10-8-17)27(34)32-16-28(29,30)31/h3-15H,16H2,1-2H3,(H,32,34)/b12-11+
InChIKeyZLEFTPOGQYTZOW-VAWYXSNFSA-N
MW525.55 g/mol
LogP6.77
Rot. Bonds8

About 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 21041631) has the molecular formula C28H22F3NO4S and a molecular weight of 525.55 g/mol. Its IUPAC name is 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID21041631
Molecular FormulaC28H22F3NO4S
Molecular Weight525.55 g/mol
Exact Mass525.12
IUPAC Name4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C28H22F3NO4S/c1-35-23-15-24(36-2)21(26-14-20-5-3-4-6-25(20)37-26)13-19(23)11-12-22(33)17-7-9-18(10-8-17)27(34)32-16-28(29,30)31/h3-15H,16H2,1-2H3,(H,32,34)/b12-11+
InChIKeyZLEFTPOGQYTZOW-VAWYXSNFSA-N
XLogP6.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 21041631) is 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is ZLEFTPOGQYTZOW-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H22F3NO4S/c1-35-23-15-24(36-2)21(26-14-20-5-3-4-6-25(20)37-26)13-19(23)11-12-22(33)17-7-9-18(10-8-17)27(34)32-16-28(29,30)31/h3-15H,16H2,1-2H3,(H,32,34)/b12-11+.
What are the key properties of 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 525.55 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 21041631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).