N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C22H27N3O3S — CID 55882547

IUPACN-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1c(-c2ccccc2)sc2ncn(CC(=O)NCCOCCC(C)C)c(=O)c12
InChIInChI=1S/C22H27N3O3S/c1-15(2)9-11-28-12-10-23-18(26)13-25-14-24-21-19(22(25)27)16(3)20(29-21)17-7-5-4-6-8-17/h4-8,14-15H,9-13H2,1-3H3,(H,23,26)
InChIKeyRQSFSGAJQDHHAZ-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.61
Rot. Bonds9

About N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 55882547) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID55882547
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1c(-c2ccccc2)sc2ncn(CC(=O)NCCOCCC(C)C)c(=O)c12
InChIInChI=1S/C22H27N3O3S/c1-15(2)9-11-28-12-10-23-18(26)13-25-14-24-21-19(22(25)27)16(3)20(29-21)17-7-5-4-6-8-17/h4-8,14-15H,9-13H2,1-3H3,(H,23,26)
InChIKeyRQSFSGAJQDHHAZ-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 55882547) is N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1c(-c2ccccc2)sc2ncn(CC(=O)NCCOCCC(C)C)c(=O)c12.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is RQSFSGAJQDHHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15(2)9-11-28-12-10-23-18(26)13-25-14-24-21-19(22(25)27)16(3)20(29-21)17-7-5-4-6-8-17/h4-8,14-15H,9-13H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 413.54 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-2-(5-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 55882547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).