(2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide

C18H17N3O5S — CID 100757652

IUPAC(2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide
SMILESC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NCCn1cnc2sccc2c1=O
InChIInChI=1S/C18H17N3O5S/c1-11(26-12-2-3-14-15(8-12)25-10-24-14)16(22)19-5-6-21-9-20-17-13(18(21)23)4-7-27-17/h2-4,7-9,11H,5-6,10H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyVVFWAPUPFWFHIG-LLVKDONJSA-N
MW387.42 g/mol
LogP1.77
Rot. Bonds6

About (2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide

(2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide (PubChem CID 100757652) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide
PubChem CID100757652
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name(2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide
SMILESC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NCCn1cnc2sccc2c1=O
InChIInChI=1S/C18H17N3O5S/c1-11(26-12-2-3-14-15(8-12)25-10-24-14)16(22)19-5-6-21-9-20-17-13(18(21)23)4-7-27-17/h2-4,7-9,11H,5-6,10H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyVVFWAPUPFWFHIG-LLVKDONJSA-N
XLogP1.77
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]propanamide
CID 91818501
2-(3-bromophenoxy)-N'-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]propanehydrazide
CID 46690765
2-(1,3-benzodioxol-5-yloxy)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]propanamide
CID 135102133
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 42933157
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 51589770
N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39467752
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46545165
2-(1,3-benzodioxol-5-yloxy)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]propanamide
CID 91791914
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
2-(1,3-benzodioxol-5-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 45147873
3-[2-(3-propan-2-yloxypropylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 62563677

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide (CID 100757652) is (2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide is C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NCCn1cnc2sccc2c1=O.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide?
The InChIKey is VVFWAPUPFWFHIG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-11(26-12-2-3-14-15(8-12)25-10-24-14)16(22)19-5-6-21-9-20-17-13(18(21)23)4-7-27-17/h2-4,7-9,11H,5-6,10H2,1H3,(H,19,22)/t11-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide?
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide has a molecular weight of 387.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-yloxy)-N-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]propanamide is sourced from PubChem (CID 100757652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).