(Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one

C17H18ClN3O2S — CID 58641656

IUPAC(Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(=C\N(C)C)c2ccnc(SC)n2)ccc1Cl
InChIInChI=1S/C17H18ClN3O2S/c1-21(2)10-12(14-7-8-19-17(20-14)24-4)16(22)11-5-6-13(18)15(9-11)23-3/h5-10H,1-4H3/b12-10-
InChIKeyBWQHZEDISUFLEC-BENRWUELSA-N
MW363.87 g/mol
LogP3.65
Rot. Bonds6

About (Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one

(Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one (PubChem CID 58641656) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is (Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
PubChem CID58641656
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name(Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(=C\N(C)C)c2ccnc(SC)n2)ccc1Cl
InChIInChI=1S/C17H18ClN3O2S/c1-21(2)10-12(14-7-8-19-17(20-14)24-4)16(22)11-5-6-13(18)15(9-11)23-3/h5-10H,1-4H3/b12-10-
InChIKeyBWQHZEDISUFLEC-BENRWUELSA-N
XLogP3.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
CID 67073760
(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one
CID 58641661
(Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one
CID 103447312
2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid
CID 131014896
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
N-methyl-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 59120458
(4-chloro-3-methoxyphenyl)-pyridin-2-ylmethanone
CID 79018159
potassium 2-methylsulfanylpyrimidine-4-carboxylate
CID 24820258
(4-chloro-3-methoxyphenyl)-cyclopropylmethanone
CID 79700352
(4-chloro-3-methoxyphenyl)-(2-methylsulfanylphenyl)methanone
CID 115781785
1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 62267156
2-[4-[4-(4-chloro-3-methoxyphenyl)-5-(2-methylsulfanylpyrimidin-4-yl)furan-2-yl]phenoxy]-N,N-dimethylethanamine
CID 69313912

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one (CID 58641656) is (Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one is COc1cc(C(=O)/C(=C\N(C)C)c2ccnc(SC)n2)ccc1Cl.
What is the InChIKey of (Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
The InChIKey is BWQHZEDISUFLEC-BENRWUELSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-21(2)10-12(14-7-8-19-17(20-14)24-4)16(22)11-5-6-13(18)15(9-11)23-3/h5-10H,1-4H3/b12-10-.
What are the key properties of (Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
(Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one has a molecular weight of 363.87 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chloro-3-methoxyphenyl)-3-(dimethylamino)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 58641656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).