N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide

C17H17N3O3S — CID 110493454

IUPACN-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NCc1cc2c(=O)[nH]cnc2s1
InChIInChI=1S/C17H17N3O3S/c21-15(7-4-8-23-12-5-2-1-3-6-12)18-10-13-9-14-16(22)19-11-20-17(14)24-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,18,21)(H,19,20,22)
InChIKeyWTMIKBHYXXPJSM-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.46
Rot. Bonds7

About N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide

N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide (PubChem CID 110493454) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide
PubChem CID110493454
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NCc1cc2c(=O)[nH]cnc2s1
InChIInChI=1S/C17H17N3O3S/c21-15(7-4-8-23-12-5-2-1-3-6-12)18-10-13-9-14-16(22)19-11-20-17(14)24-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,18,21)(H,19,20,22)
InChIKeyWTMIKBHYXXPJSM-UHFFFAOYSA-N
XLogP2.46
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenoxy)-N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]butanamide
CID 110493480
4-phenoxy-N-(1H-pyrrol-2-ylmethyl)butanamide
CID 110443440
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide
CID 110325095
4-phenoxy-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 110794136
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-[(3-methylthiophen-2-yl)methyl]-4-phenoxybutanamide
CID 134056517
N-[2-(5-benzyl-1,3-thiazol-2-yl)ethyl]-4-phenoxybutanamide
CID 110645468
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
4-[(4-phenoxybutanoylamino)methyl]benzamide
CID 51152240
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenoxybutanamide
CID 91794306
4-phenoxy-N-[2-(propanoylamino)ethyl]butanamide
CID 108541761
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
CID 110293525

Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide (CID 110493454) is N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NCc1cc2c(=O)[nH]cnc2s1.
What is the InChIKey of N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide?
The InChIKey is WTMIKBHYXXPJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-15(7-4-8-23-12-5-2-1-3-6-12)18-10-13-9-14-16(22)19-11-20-17(14)24-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,18,21)(H,19,20,22).
What are the key properties of N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide?
N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide has a molecular weight of 343.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 110493454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).