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

C19H24N4O5S — CID 7151730

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESCCCNC(=O)NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C19H24N4O5S/c1-2-9-20-19(27)23-14(24)10-28-15(25)8-7-13-21-17(26)16-11-5-3-4-6-12(11)29-18(16)22-13/h2-10H2,1H3,(H,21,22,26)(H2,20,23,24,27)
InChIKeyPVKIUHYWDIMGSA-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.58
Rot. Bonds7

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

[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (PubChem CID 7151730) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
PubChem CID7151730
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESCCCNC(=O)NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C19H24N4O5S/c1-2-9-20-19(27)23-14(24)10-28-15(25)8-7-13-21-17(26)16-11-5-3-4-6-12(11)29-18(16)22-13/h2-10H2,1H3,(H,21,22,26)(H2,20,23,24,27)
InChIKeyPVKIUHYWDIMGSA-UHFFFAOYSA-N
XLogP1.58
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624875
[2-oxo-2-(propylamino)ethyl] (2R)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624873
[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-pyrrolidin-1-ylethyl) 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7173277
[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
N-[2-(4-methoxyphenyl)ethyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595396
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
[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
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoate
CID 8006861
N-[2-(4-tert-butylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 24548375
pyridin-2-ylmethyl 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 18287021

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (CID 7151730) is [2-oxo-2-(propylcarbamoylamino)ethyl] 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-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is CCCNC(=O)NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The InChIKey is PVKIUHYWDIMGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-2-9-20-19(27)23-14(24)10-28-15(25)8-7-13-21-17(26)16-11-5-3-4-6-12(11)29-18(16)22-13/h2-10H2,1H3,(H,21,22,26)(H2,20,23,24,27).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate has a molecular weight of 420.49 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is sourced from PubChem (CID 7151730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).