N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C22H27N3O3S2 — CID 126205641

IUPACN-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C22H27N3O3S2/c1-5-7-12-23-18(26)13-29-22-24-20-19(14(3)15(4)30-20)21(27)25(22)16-8-10-17(11-9-16)28-6-2/h8-11H,5-7,12-13H2,1-4H3,(H,23,26)
InChIKeyCZPHNJRLZVTSIZ-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.47
Rot. Bonds9

About N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 126205641) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID126205641
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C22H27N3O3S2/c1-5-7-12-23-18(26)13-29-22-24-20-19(14(3)15(4)30-20)21(27)25(22)16-8-10-17(11-9-16)28-6-2/h8-11H,5-7,12-13H2,1-4H3,(H,23,26)
InChIKeyCZPHNJRLZVTSIZ-UHFFFAOYSA-N
XLogP4.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 41167763
2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 126210030
methyl 2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 126122060
2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126118726
N-(2,5-dimethylphenyl)-2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126127832
N-(4-ethoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126128394
N-butyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589500
2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 41167764
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
N-[(2R)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589708
N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 41378739

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 126205641) is N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is CCCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(OCC)cc1.
What is the InChIKey of N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is CZPHNJRLZVTSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-5-7-12-23-18(26)13-29-22-24-20-19(14(3)15(4)30-20)21(27)25(22)16-8-10-17(11-9-16)28-6-2/h8-11H,5-7,12-13H2,1-4H3,(H,23,26).
What are the key properties of N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 445.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 126205641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).