N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C22H25N3O3S — CID 27007935

IUPACN-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1ccc(OCCNC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-6-8-16(9-7-15)28-13-11-23-19(26)10-12-25-14-24-21-20(22(25)27)17-4-2-3-5-18(17)29-21/h6-9,14H,2-5,10-13H2,1H3,(H,23,26)
InChIKeyPUNMFGOYFOFTOM-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.23
Rot. Bonds7

About N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 27007935) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID27007935
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1ccc(OCCNC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-6-8-16(9-7-15)28-13-11-23-19(26)10-12-25-14-24-21-20(22(25)27)17-4-2-3-5-18(17)29-21/h6-9,14H,2-5,10-13H2,1H3,(H,23,26)
InChIKeyPUNMFGOYFOFTOM-UHFFFAOYSA-N
XLogP3.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropylmethoxy)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 39447222
N-(2-amino-2-methylpropyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 119627956
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51270766
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446836
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55783710
[2-oxo-2-(propylamino)ethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
CID 26984048
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 55654364
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 42891042
N-(2,5-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17493210
2-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoylamino]-N-propylpropanamide
CID 46529233
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 46426933

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 27007935) is N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is Cc1ccc(OCCNC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is PUNMFGOYFOFTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-6-8-16(9-7-15)28-13-11-23-19(26)10-12-25-14-24-21-20(22(25)27)17-4-2-3-5-18(17)29-21/h6-9,14H,2-5,10-13H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 27007935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).