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

C24H27N3O4S — CID 3300694

IUPAC[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C24H27N3O4S/c1-3-15-8-10-16(11-9-15)25-22(29)14(2)31-20(28)13-12-19-26-23(30)21-17-6-4-5-7-18(17)32-24(21)27-19/h8-11,14H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyKJMPKXORBNEDIY-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.93
Rot. Bonds7

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

[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (PubChem CID 3300694) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.

Molecular Properties

Compound Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
PubChem CID3300694
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C24H27N3O4S/c1-3-15-8-10-16(11-9-15)25-22(29)14(2)31-20(28)13-12-19-26-23(30)21-17-6-4-5-7-18(17)32-24(21)27-19/h8-11,14H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyKJMPKXORBNEDIY-UHFFFAOYSA-N
XLogP3.93
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-phenylethyl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7151624
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
CID 7534751
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
[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
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 26008450
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 26721334
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 134010297
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
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

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate (CID 3300694) is [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate.
What is the SMILES notation for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The canonical SMILES for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is CCc1ccc(NC(=O)C(C)OC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.
What is the InChIKey of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
The InChIKey is KJMPKXORBNEDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-15-8-10-16(11-9-15)25-22(29)14(2)31-20(28)13-12-19-26-23(30)21-17-6-4-5-7-18(17)32-24(21)27-19/h8-11,14H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,27,30).
What are the key properties of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate?
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate has a molecular weight of 453.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate is sourced from PubChem (CID 3300694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).