3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide

C22H27N3O3S — CID 46536850

IUPAC3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
SMILESCc1sc2ncn(CCC(=O)NCCCOC(C)c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H27N3O3S/c1-15-17(3)29-21-20(15)22(27)25(14-24-21)12-10-19(26)23-11-7-13-28-16(2)18-8-5-4-6-9-18/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H,23,26)
InChIKeyNGCMGPOJNMWSPL-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.75
Rot. Bonds9

About 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide (PubChem CID 46536850) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
PubChem CID46536850
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
SMILESCc1sc2ncn(CCC(=O)NCCCOC(C)c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H27N3O3S/c1-15-17(3)29-21-20(15)22(27)25(14-24-21)12-10-19(26)23-11-7-13-28-16(2)18-8-5-4-6-9-18/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H,23,26)
InChIKeyNGCMGPOJNMWSPL-UHFFFAOYSA-N
XLogP3.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.75
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

3-(4-oxoquinazolin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide
CID 46557320
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
N-[3-(cyclopropylmethoxy)propyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18168926
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55634026
N-(3-cyclohexyloxypropyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18149025
propan-2-yl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-3-phenylpropanoate
CID 55512341
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 18162909
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]propanamide
CID 86889120
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 6926063
methyl 4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]butanoate
CID 3358713
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 18148555

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide?
The IUPAC name of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide (CID 46536850) is 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide?
The canonical SMILES for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide is Cc1sc2ncn(CCC(=O)NCCCOC(C)c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide?
The InChIKey is NGCMGPOJNMWSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-17(3)29-21-20(15)22(27)25(14-24-21)12-10-19(26)23-11-7-13-28-16(2)18-8-5-4-6-9-18/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H,23,26).
What are the key properties of 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide?
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide has a molecular weight of 413.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(1-phenylethoxy)propyl]propanamide is sourced from PubChem (CID 46536850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).