(Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one

C17H17ClN2O2S — CID 67227774

IUPAC(Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C/N(C)C)Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C17H17ClN2O2S/c1-20(2)11-15(23-14-7-5-13(18)6-8-14)17(21)12-4-9-16(22-3)19-10-12/h4-11H,1-3H3/b15-11-
InChIKeyQRIKDZXZEPOPAE-PTNGSMBKSA-N
MW348.86 g/mol
LogP4.12
Rot. Bonds6

About (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one

(Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one (PubChem CID 67227774) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
PubChem CID67227774
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name(Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C/N(C)C)Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C17H17ClN2O2S/c1-20(2)11-15(23-14-7-5-13(18)6-8-14)17(21)12-4-9-16(22-3)19-10-12/h4-11H,1-3H3/b15-11-
InChIKeyQRIKDZXZEPOPAE-PTNGSMBKSA-N
XLogP4.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one (CID 67227774) is (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one is COc1ccc(C(=O)/C(=C/N(C)C)Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
The InChIKey is QRIKDZXZEPOPAE-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-20(2)11-15(23-14-7-5-13(18)6-8-14)17(21)12-4-9-16(22-3)19-10-12/h4-11H,1-3H3/b15-11-.
What are the key properties of (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one?
(Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one has a molecular weight of 348.86 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 67227774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).