N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide

C22H27N3O3S — CID 15996141

IUPACN-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
SMILESCCCCNC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C)sc21
InChIInChI=1S/C22H27N3O3S/c1-6-7-10-23-18(26)12-24-21-19(15(4)16(5)29-21)20(27)25(22(24)28)17-9-8-13(2)14(3)11-17/h8-9,11H,6-7,10,12H2,1-5H3,(H,23,26)
InChIKeyXGDMTYFZKVTFEN-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.36
Rot. Bonds6

About N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide

N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide (PubChem CID 15996141) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
PubChem CID15996141
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide
SMILESCCCCNC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C)sc21
InChIInChI=1S/C22H27N3O3S/c1-6-7-10-23-18(26)12-24-21-19(15(4)16(5)29-21)20(27)25(22(24)28)17-9-8-13(2)14(3)11-17/h8-9,11H,6-7,10,12H2,1-5H3,(H,23,26)
InChIKeyXGDMTYFZKVTFEN-UHFFFAOYSA-N
XLogP3.36
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.36
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-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide (CID 15996141) is N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide is CCCCNC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C)sc21.
What is the InChIKey of N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide?
The InChIKey is XGDMTYFZKVTFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-6-7-10-23-18(26)12-24-21-19(15(4)16(5)29-21)20(27)25(22(24)28)17-9-8-13(2)14(3)11-17/h8-9,11H,6-7,10,12H2,1-5H3,(H,23,26).
What are the key properties of N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide?
N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide has a molecular weight of 413.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 15996141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).