(Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one

C22H27NO3S — CID 102297063

IUPAC(Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one
SMILESCCCSCCN/C(=C\C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H27NO3S/c1-4-14-27-15-13-23-21(17-5-9-19(25-2)10-6-17)16-22(24)18-7-11-20(26-3)12-8-18/h5-12,16,23H,4,13-15H2,1-3H3/b21-16-
InChIKeyMZTAUSMYEVFMQH-PGMHBOJBSA-N
MW385.53 g/mol
LogP4.66
Rot. Bonds11

About (Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one

(Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one (PubChem CID 102297063) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one
PubChem CID102297063
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one
SMILESCCCSCCN/C(=C\C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H27NO3S/c1-4-14-27-15-13-23-21(17-5-9-19(25-2)10-6-17)16-22(24)18-7-11-20(26-3)12-8-18/h5-12,16,23H,4,13-15H2,1-3H3/b21-16-
InChIKeyMZTAUSMYEVFMQH-PGMHBOJBSA-N
XLogP4.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one?
The IUPAC name of (Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one (CID 102297063) is (Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one is CCCSCCN/C(=C\C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of (Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one?
The InChIKey is MZTAUSMYEVFMQH-PGMHBOJBSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-4-14-27-15-13-23-21(17-5-9-19(25-2)10-6-17)16-22(24)18-7-11-20(26-3)12-8-18/h5-12,16,23H,4,13-15H2,1-3H3/b21-16-.
What are the key properties of (Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one?
(Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one has a molecular weight of 385.53 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-bis(4-methoxyphenyl)-3-(2-propylsulfanylethylamino)prop-2-en-1-one is sourced from PubChem (CID 102297063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).