2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C25H28Cl2N2O2S — CID 22498431

IUPAC2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESC=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccccc2C(C)C)c(Cl)c1Cl
InChIInChI=1S/C25H28Cl2N2O2S/c1-16(2)18-8-4-5-9-20(18)32-21-12-11-19(23(26)24(21)27)17(3)25(31)28-13-7-15-29-14-6-10-22(29)30/h4-5,8-9,11-12,16H,3,6-7,10,13-15H2,1-2H3,(H,28,31)
InChIKeyADICIWZCVDQDRJ-UHFFFAOYSA-N
MW491.48 g/mol
LogP6.41
Rot. Bonds9

About 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 22498431) has the molecular formula C25H28Cl2N2O2S and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID22498431
Molecular FormulaC25H28Cl2N2O2S
Molecular Weight491.48 g/mol
Exact Mass490.12
IUPAC Name2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESC=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccccc2C(C)C)c(Cl)c1Cl
InChIInChI=1S/C25H28Cl2N2O2S/c1-16(2)18-8-4-5-9-20(18)32-21-12-11-19(23(26)24(21)27)17(3)25(31)28-13-7-15-29-14-6-10-22(29)30/h4-5,8-9,11-12,16H,3,6-7,10,13-15H2,1-2H3,(H,28,31)
InChIKeyADICIWZCVDQDRJ-UHFFFAOYSA-N
XLogP6.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 56.41
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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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 22498431) is 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is C=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccccc2C(C)C)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is ADICIWZCVDQDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2S/c1-16(2)18-8-4-5-9-20(18)32-21-12-11-19(23(26)24(21)27)17(3)25(31)28-13-7-15-29-14-6-10-22(29)30/h4-5,8-9,11-12,16H,3,6-7,10,13-15H2,1-2H3,(H,28,31).
What are the key properties of 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 491.48 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 22498431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).