[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate

C21H18Cl2N2O4S — CID 42966171

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O4S/c22-11-5-6-12(14(23)9-11)15(26)10-29-18(27)8-7-17-24-20(28)19-13-3-1-2-4-16(13)30-21(19)25-17/h5-6,9H,1-4,7-8,10H2,(H,24,25,28)
InChIKeyRZTNYJLDDTVFME-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.53
Rot. Bonds6

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (PubChem CID 42966171) has the molecular formula C21H18Cl2N2O4S and a molecular weight of 465.36 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
PubChem CID42966171
Molecular FormulaC21H18Cl2N2O4S
Molecular Weight465.36 g/mol
Exact Mass464.04
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O4S/c22-11-5-6-12(14(23)9-11)15(26)10-29-18(27)8-7-17-24-20(28)19-13-3-1-2-4-16(13)30-21(19)25-17/h5-6,9H,1-4,7-8,10H2,(H,24,25,28)
InChIKeyRZTNYJLDDTVFME-UHFFFAOYSA-N
XLogP4.53
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42984909
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 42966176
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7173277
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 46814353
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 2492167
N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94670787
N-(3-chloro-4-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901313
pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 18287021
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 2094305
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 2099181
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 41436534
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 7506757

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (CID 42966171) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)OCC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The InChIKey is RZTNYJLDDTVFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4S/c22-11-5-6-12(14(23)9-11)15(26)10-29-18(27)8-7-17-24-20(28)19-13-3-1-2-4-16(13)30-21(19)25-17/h5-6,9H,1-4,7-8,10H2,(H,24,25,28).
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate has a molecular weight of 465.36 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is sourced from PubChem (CID 42966171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).