6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide

C24H30N4O5S — CID 12004821

IUPAC6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide
SMILESCOCCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21
InChIInChI=1S/C24H30N4O5S/c1-33-15-8-13-25-21(30)17-28-19-12-16-34-22(19)23(31)27(24(28)32)14-7-3-6-11-20(29)26-18-9-4-2-5-10-18/h2,4-5,9-10,12,16H,3,6-8,11,13-15,17H2,1H3,(H,25,30)(H,26,29)
InChIKeyWQFHXIGHTSVAHQ-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.58
Rot. Bonds13

About 6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide

6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide (PubChem CID 12004821) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is 6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide.

Molecular Properties

Compound Name6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide
PubChem CID12004821
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide
SMILESCOCCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21
InChIInChI=1S/C24H30N4O5S/c1-33-15-8-13-25-21(30)17-28-19-12-16-34-22(19)23(31)27(24(28)32)14-7-3-6-11-20(29)26-18-9-4-2-5-10-18/h2,4-5,9-10,12,16H,3,6-8,11,13-15,17H2,1H3,(H,25,30)(H,26,29)
InChIKeyWQFHXIGHTSVAHQ-UHFFFAOYSA-N
XLogP2.58
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?
The IUPAC name of 6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide (CID 12004821) is 6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide.
What is the SMILES notation for 6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?
The canonical SMILES for 6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide is COCCCNC(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21.
What is the InChIKey of 6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?
The InChIKey is WQFHXIGHTSVAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-33-15-8-13-25-21(30)17-28-19-12-16-34-22(19)23(31)27(24(28)32)14-7-3-6-11-20(29)26-18-9-4-2-5-10-18/h2,4-5,9-10,12,16H,3,6-8,11,13-15,17H2,1H3,(H,25,30)(H,26,29).
What are the key properties of 6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide?
6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide has a molecular weight of 486.59 g/mol, XLogP of 2.58, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(3-methoxypropylamino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-phenylhexanamide is sourced from PubChem (CID 12004821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).