2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide

C19H29N3O3S2 — CID 55883687

IUPAC2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide
SMILESCCn1c(SCC(=O)NCCOCCC(C)C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H29N3O3S2/c1-6-22-18(24)16-13(4)14(5)27-17(16)21-19(22)26-11-15(23)20-8-10-25-9-7-12(2)3/h12H,6-11H2,1-5H3,(H,20,23)
InChIKeyRQZOBEVTUWHTDW-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.37
Rot. Bonds10

About 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide

2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide (PubChem CID 55883687) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide
PubChem CID55883687
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide
SMILESCCn1c(SCC(=O)NCCOCCC(C)C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H29N3O3S2/c1-6-22-18(24)16-13(4)14(5)27-17(16)21-19(22)26-11-15(23)20-8-10-25-9-7-12(2)3/h12H,6-11H2,1-5H3,(H,20,23)
InChIKeyRQZOBEVTUWHTDW-UHFFFAOYSA-N
XLogP3.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.37
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-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 2491923
N-[(2R)-butan-2-yl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2491812
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7359967
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-heptan-2-ylacetamide
CID 78682808
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 42980283
3-ethyl-5,6-dimethyl-2-(2-propan-2-yloxyethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 84602912
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
N-butyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589500
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2492009
2-[[(7S)-3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7420360
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 7738973

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide?
The IUPAC name of 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide (CID 55883687) is 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide.
What is the SMILES notation for 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide?
The canonical SMILES for 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide is CCn1c(SCC(=O)NCCOCCC(C)C)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide?
The InChIKey is RQZOBEVTUWHTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-6-22-18(24)16-13(4)14(5)27-17(16)21-19(22)26-11-15(23)20-8-10-25-9-7-12(2)3/h12H,6-11H2,1-5H3,(H,20,23).
What are the key properties of 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide?
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide has a molecular weight of 411.59 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(3-methylbutoxy)ethyl]acetamide is sourced from PubChem (CID 55883687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).