(2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid

C18H15IN2O5S — CID 118157461

IUPAC(2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid
SMILESCCc1sc2ncnc(O[C@@H](Cc3cccc4c3OCO4)C(=O)O)c2c1I
InChIInChI=1S/C18H15IN2O5S/c1-2-12-14(19)13-16(20-7-21-17(13)27-12)26-11(18(22)23)6-9-4-3-5-10-15(9)25-8-24-10/h3-5,7,11H,2,6,8H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyWFEUFGUEPULILU-NSHDSACASA-N
MW498.30 g/mol
LogP3.66
Rot. Bonds6

About (2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid

(2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid (PubChem CID 118157461) has the molecular formula C18H15IN2O5S and a molecular weight of 498.30 g/mol. Its IUPAC name is (2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid
PubChem CID118157461
Molecular FormulaC18H15IN2O5S
Molecular Weight498.30 g/mol
Exact Mass497.97
IUPAC Name(2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid
SMILESCCc1sc2ncnc(O[C@@H](Cc3cccc4c3OCO4)C(=O)O)c2c1I
InChIInChI=1S/C18H15IN2O5S/c1-2-12-14(19)13-16(20-7-21-17(13)27-12)26-11(18(22)23)6-9-4-3-5-10-15(9)25-8-24-10/h3-5,7,11H,2,6,8H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyWFEUFGUEPULILU-NSHDSACASA-N
XLogP3.66
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxy-3-(2-methoxyphenyl)propanoic acid
CID 118157157
(2S)-2-[5-(3-chloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
CID 118156974
methyl (2R)-2-(5,6-diiodothieno[2,3-d]pyrimidin-4-yl)oxy-3-phenylpropanoate
CID 131742927
2-(1,3-benzodioxol-4-yloxy)butanoic acid
CID 151190632
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propanedioic acid
CID 22418952
4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole
CID 126542882
2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
CID 103243083
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
(2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
CID 118157140
(2R)-2-(3-chlorophenoxy)-3-(2-ethylphenyl)propanoic acid
CID 100529696

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid?
The IUPAC name of (2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid (CID 118157461) is (2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid.
What is the SMILES notation for (2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid?
The canonical SMILES for (2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid is CCc1sc2ncnc(O[C@@H](Cc3cccc4c3OCO4)C(=O)O)c2c1I.
What is the InChIKey of (2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid?
The InChIKey is WFEUFGUEPULILU-NSHDSACASA-N. The full InChI is InChI=1S/C18H15IN2O5S/c1-2-12-14(19)13-16(20-7-21-17(13)27-12)26-11(18(22)23)6-9-4-3-5-10-15(9)25-8-24-10/h3-5,7,11H,2,6,8H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid?
(2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid has a molecular weight of 498.30 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-benzodioxol-4-yl)-2-(6-ethyl-5-iodothieno[2,3-d]pyrimidin-4-yl)oxypropanoic acid is sourced from PubChem (CID 118157461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).