(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one

C16H15ClN2OS — CID 6290289

IUPAC(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one
SMILESCN(C)/C=C(\Sc1ccccn1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2OS/c1-19(2)11-14(21-15-5-3-4-10-18-15)16(20)12-6-8-13(17)9-7-12/h3-11H,1-2H3/b14-11-
InChIKeyIBJFKLJZBYHPFD-KAMYIIQDSA-N
MW318.83 g/mol
LogP4.11
Rot. Bonds5

About (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one

(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one (PubChem CID 6290289) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one
PubChem CID6290289
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one
SMILESCN(C)/C=C(\Sc1ccccn1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2OS/c1-19(2)11-14(21-15-5-3-4-10-18-15)16(20)12-6-8-13(17)9-7-12/h3-11H,1-2H3/b14-11-
InChIKeyIBJFKLJZBYHPFD-KAMYIIQDSA-N
XLogP4.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-chlorophenyl)sulfanyl-3-(dimethylamino)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
CID 67227774
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]prop-2-en-1-one
CID 6382590
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 6287102
ethyl 5-(4-chlorophenyl)-2-cyano-5-pyridin-2-ylsulfanylpenta-2,4-dienoate
CID 5080890
(4-chlorophenyl)-(1-pyridin-2-ylsulfanylcyclopropyl)methanone
CID 14125915
(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one
CID 58641661
(E)-1-pyridin-2-ylsulfanylprop-1-en-1-ol
CID 88974349
S-pyridin-2-yl 4-tert-butylbenzenecarbothioate
CID 901065
3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid
CID 56609873
S-pyridin-2-yl 4-methoxybenzenecarbothioate
CID 5097621

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one (CID 6290289) is (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one is CN(C)/C=C(\Sc1ccccn1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one?
The InChIKey is IBJFKLJZBYHPFD-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-19(2)11-14(21-15-5-3-4-10-18-15)16(20)12-6-8-13(17)9-7-12/h3-11H,1-2H3/b14-11-.
What are the key properties of (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one?
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one has a molecular weight of 318.83 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-2-ylsulfanylprop-2-en-1-one is sourced from PubChem (CID 6290289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).