N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C20H21N3O4S — CID 51589771

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cn1cnc2sccc2c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O4S/c1-12(2)18(13-3-4-15-16(9-13)27-7-6-26-15)22-17(24)10-23-11-21-19-14(20(23)25)5-8-28-19/h3-5,8-9,11-12,18H,6-7,10H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyZVXTULVBTVUMDC-SFHVURJKSA-N
MW399.47 g/mol
LogP2.74
Rot. Bonds5

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 51589771) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID51589771
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cn1cnc2sccc2c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O4S/c1-12(2)18(13-3-4-15-16(9-13)27-7-6-26-15)22-17(24)10-23-11-21-19-14(20(23)25)5-8-28-19/h3-5,8-9,11-12,18H,6-7,10H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyZVXTULVBTVUMDC-SFHVURJKSA-N
XLogP2.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41209230
N-[(2S)-1-methoxypropan-2-yl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 40898847
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 35236684
N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 35236674
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9463568
(2R)-3-hydroxy-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
CID 80749574
(2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid
CID 107564302
N-[4-(furan-2-yl)butan-2-yl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 47010073
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 41037329
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 42941035
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 60548972

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 51589771) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is CC(C)[C@H](NC(=O)Cn1cnc2sccc2c1=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is ZVXTULVBTVUMDC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(2)18(13-3-4-15-16(9-13)27-7-6-26-15)22-17(24)10-23-11-21-19-14(20(23)25)5-8-28-19/h3-5,8-9,11-12,18H,6-7,10H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 51589771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).