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

C21H19Cl2N3O4S — CID 26983927

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C21H19Cl2N3O4S/c22-13-5-3-6-14(23)19(13)25-16(27)10-30-17(28)8-9-26-11-24-20-18(21(26)29)12-4-1-2-7-15(12)31-20/h3,5-6,11H,1-2,4,7-10H2,(H,25,27)
InChIKeyVZSIYPCOEGMODT-UHFFFAOYSA-N
MW480.37 g/mol
LogP4.22
Rot. Bonds6

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

[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 26983927) has the molecular formula C21H19Cl2N3O4S and a molecular weight of 480.37 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID26983927
Molecular FormulaC21H19Cl2N3O4S
Molecular Weight480.37 g/mol
Exact Mass479.05
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
SMILESO=C(COC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C21H19Cl2N3O4S/c22-13-5-3-6-14(23)19(13)25-16(27)10-30-17(28)8-9-26-11-24-20-18(21(26)29)12-4-1-2-7-15(12)31-20/h3,5-6,11H,1-2,4,7-10H2,(H,25,27)
InChIKeyVZSIYPCOEGMODT-UHFFFAOYSA-N
XLogP4.22
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984005
N-(2,3-dichlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529447
[2-oxo-2-(propylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984048
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984087
N-(3-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 25478508
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772865
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984212
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 33356940
N-(4-bromo-2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 24529370
N-(4-chloro-3-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55796682

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (CID 26983927) is [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is O=C(COC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is VZSIYPCOEGMODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4S/c22-13-5-3-6-14(23)19(13)25-16(27)10-30-17(28)8-9-26-11-24-20-18(21(26)29)12-4-1-2-7-15(12)31-20/h3,5-6,11H,1-2,4,7-10H2,(H,25,27).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 480.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 26983927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).