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

C23H24N4O5S — CID 26984087

IUPAC[2-(benzylcarbamoylamino)-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)NC(=O)NCc1ccccc1
InChIInChI=1S/C23H24N4O5S/c28-18(26-23(31)24-12-15-6-2-1-3-7-15)13-32-19(29)10-11-27-14-25-21-20(22(27)30)16-8-4-5-9-17(16)33-21/h1-3,6-7,14H,4-5,8-13H2,(H2,24,26,28,31)
InChIKeyONNCKMJOXOMPJA-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.30
Rot. Bonds7

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

[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 26984087) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID26984087
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name[2-(benzylcarbamoylamino)-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)NC(=O)NCc1ccccc1
InChIInChI=1S/C23H24N4O5S/c28-18(26-23(31)24-12-15-6-2-1-3-7-15)13-32-19(29)10-11-27-14-25-21-20(22(27)30)16-8-4-5-9-17(16)33-21/h1-3,6-7,14H,4-5,8-13H2,(H2,24,26,28,31)
InChIKeyONNCKMJOXOMPJA-UHFFFAOYSA-N
XLogP2.30
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[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-(2,6-dichloroanilino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26983927
[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
[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
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
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
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55783710
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 27018834
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24523052
N-benzyl-N-butan-2-yl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46647546
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (CID 26984087) is [2-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [2-(benzylcarbamoylamino)-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)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is ONNCKMJOXOMPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c28-18(26-23(31)24-12-15-6-2-1-3-7-15)13-32-19(29)10-11-27-14-25-21-20(22(27)30)16-8-4-5-9-17(16)33-21/h1-3,6-7,14H,4-5,8-13H2,(H2,24,26,28,31).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 468.54 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 26984087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).