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

C25H31N3O5S — CID 55462961

IUPAC[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1C
InChIInChI=1S/C25H31N3O5S/c1-15-11-19(17(3)28(15)16(2)12-32-4)20(29)13-33-22(30)9-10-27-14-26-24-23(25(27)31)18-7-5-6-8-21(18)34-24/h11,14,16H,5-10,12-13H2,1-4H3
InChIKeyNRQCQVHWHGZMCK-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.78
Rot. Bonds9

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

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 55462961) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID55462961
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1C
InChIInChI=1S/C25H31N3O5S/c1-15-11-19(17(3)28(15)16(2)12-32-4)20(29)13-33-22(30)9-10-27-14-26-24-23(25(27)31)18-7-5-6-8-21(18)34-24/h11,14,16H,5-10,12-13H2,1-4H3
InChIKeyNRQCQVHWHGZMCK-UHFFFAOYSA-N
XLogP3.78
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate with MolForge

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Related Compounds

3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4809161
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-oxo-2-(propylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984048
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875643
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
11-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18230807
N-(3,5-dimethylphenyl)-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55919008
[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
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-oxo-2-(propan-2-ylamino)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51270766
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55797903

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (CID 55462961) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-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-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is COCC(C)n1c(C)cc(C(=O)COC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)c1C.
What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is NRQCQVHWHGZMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-15-11-19(17(3)28(15)16(2)12-32-4)20(29)13-33-22(30)9-10-27-14-26-24-23(25(27)31)18-7-5-6-8-21(18)34-24/h11,14,16H,5-10,12-13H2,1-4H3.
What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 485.61 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 55462961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).