[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

C22H23ClN2O3S — CID 110528906

IUPAC[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCCOc1cc(C2NC(=S)N(C)C(C)=C2C(=O)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C22H23ClN2O3S/c1-5-28-17-12-15(11-16(23)21(17)27-4)19-18(13(2)25(3)22(29)24-19)20(26)14-9-7-6-8-10-14/h6-12,19H,5H2,1-4H3,(H,24,29)
InChIKeyOAJSMQCTUVPKJA-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.77
Rot. Bonds6

About [6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (PubChem CID 110528906) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is [6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
PubChem CID110528906
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCCOc1cc(C2NC(=S)N(C)C(C)=C2C(=O)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C22H23ClN2O3S/c1-5-28-17-12-15(11-16(23)21(17)27-4)19-18(13(2)25(3)22(29)24-19)20(26)14-9-7-6-8-10-14/h6-12,19H,5H2,1-4H3,(H,24,29)
InChIKeyOAJSMQCTUVPKJA-UHFFFAOYSA-N
XLogP4.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528791
[6-(3-chloro-4-ethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527888
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528907
[6-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528026
ethyl (6R)-6-(4-benzoyloxy-3-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1047803
[3,4-dimethyl-6-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528894
[6-(4-bromophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528787
[3,4-dimethyl-6-(3-nitro-4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528870
1-[(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 124605450
[6-[4-(2,5-dimethylphenoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528963
[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528765
[3,4-dimethyl-6-[2-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528773

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (CID 110528906) is [6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is CCOc1cc(C2NC(=S)N(C)C(C)=C2C(=O)c2ccccc2)cc(Cl)c1OC.
What is the InChIKey of [6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The InChIKey is OAJSMQCTUVPKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-5-28-17-12-15(11-16(23)21(17)27-4)19-18(13(2)25(3)22(29)24-19)20(26)14-9-7-6-8-10-14/h6-12,19H,5H2,1-4H3,(H,24,29).
What are the key properties of [6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
[6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone has a molecular weight of 430.96 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-5-ethoxy-4-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 110528906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).