(E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C23H25FN2O2S — CID 143445289

IUPAC(E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCc1cc(Sc2ccc(F)cc2)ccc1/C=C/C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C23H25FN2O2S/c1-17-16-21(29-20-10-7-19(24)8-11-20)9-5-18(17)6-12-22(27)25-13-3-15-26-14-2-4-23(26)28/h5-12,16H,2-4,13-15H2,1H3,(H,25,27)/b12-6+
InChIKeySPDVGIJYARVTDL-WUXMJOGZSA-N
MW412.53 g/mol
LogP4.43
Rot. Bonds8

About (E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 143445289) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is (E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID143445289
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name(E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCc1cc(Sc2ccc(F)cc2)ccc1/C=C/C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C23H25FN2O2S/c1-17-16-21(29-20-10-7-19(24)8-11-20)9-5-18(17)6-12-22(27)25-13-3-15-26-14-2-4-23(26)28/h5-12,16H,2-4,13-15H2,1H3,(H,25,27)/b12-6+
InChIKeySPDVGIJYARVTDL-WUXMJOGZSA-N
XLogP4.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.43
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

3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 76585397
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 39888645
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108792881
(E)-3-[3-chloro-4-(1-methylindol-5-yl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 59066666
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide
CID 94550209
3-[3-chloro-2-(1-methylindol-5-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 91607567
2-(4-fluoro-N-methylanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 87014857
2-(2,5-dimethylphenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 35499280
3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 78791575
(E)-N-[3-(4-fluorophenyl)sulfanylpropyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26071315
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
2,3-bis(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]quinoxaline-6-carboxamide
CID 22588028

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 143445289) is (E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is Cc1cc(Sc2ccc(F)cc2)ccc1/C=C/C(=O)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is SPDVGIJYARVTDL-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-17-16-21(29-20-10-7-19(24)8-11-20)9-5-18(17)6-12-22(27)25-13-3-15-26-14-2-4-23(26)28/h5-12,16H,2-4,13-15H2,1H3,(H,25,27)/b12-6+.
What are the key properties of (E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 412.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 143445289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).