N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C20H21N3O4S — CID 46449165

IUPACN-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C20H21N3O4S/c24-18(6-8-23-13-21-19-17(20(23)25)7-10-28-19)22-14-3-1-4-15(11-14)27-12-16-5-2-9-26-16/h1,3-4,7,10-11,13,16H,2,5-6,8-9,12H2,(H,22,24)
InChIKeyDXIMEDVFMMMUDX-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.04
Rot. Bonds7

About N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 46449165) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID46449165
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESO=C(CCn1cnc2sccc2c1=O)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C20H21N3O4S/c24-18(6-8-23-13-21-19-17(20(23)25)7-10-28-19)22-14-3-1-4-15(11-14)27-12-16-5-2-9-26-16/h1,3-4,7,10-11,13,16H,2,5-6,8-9,12H2,(H,22,24)
InChIKeyDXIMEDVFMMMUDX-UHFFFAOYSA-N
XLogP3.04
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119284123
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]thiophene-2-carboxamide
CID 41444816
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 35249585
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24592722
2-(ethylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54820938
2-(9-oxoacridin-10-yl)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 42950421
N-[3-(oxolan-2-ylmethoxy)phenyl]thiophene-3-carboxamide
CID 46580011
2-(methylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide;hydrochloride
CID 119713691
1-cyclopropyl-3-[3-(oxolan-2-ylmethoxy)phenyl]urea
CID 47162446
4-(2,5-dimethylphenyl)-4-oxo-N-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 38477135
4-(2,5-dimethylphenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 38477132

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 46449165) is N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is O=C(CCn1cnc2sccc2c1=O)Nc1cccc(OCC2CCCO2)c1.
What is the InChIKey of N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is DXIMEDVFMMMUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-18(6-8-23-13-21-19-17(20(23)25)7-10-28-19)22-14-3-1-4-15(11-14)27-12-16-5-2-9-26-16/h1,3-4,7,10-11,13,16H,2,5-6,8-9,12H2,(H,22,24).
What are the key properties of N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 399.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 46449165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).