2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide

C19H29N3O2S2 — CID 60613937

IUPAC2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc2sc(C)c(CC(C)CC)c2c(=O)[nH]1
InChIInChI=1S/C19H29N3O2S2/c1-5-7-8-9-20-15(23)11-25-19-21-17(24)16-14(10-12(3)6-2)13(4)26-18(16)22-19/h12H,5-11H2,1-4H3,(H,20,23)(H,21,22,24)
InChIKeyZMNNNDRJKUJZEP-UHFFFAOYSA-N
MW395.59 g/mol
LogP4.28
Rot. Bonds10

About 2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide

2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide (PubChem CID 60613937) has the molecular formula C19H29N3O2S2 and a molecular weight of 395.59 g/mol. Its IUPAC name is 2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide
PubChem CID60613937
Molecular FormulaC19H29N3O2S2
Molecular Weight395.59 g/mol
Exact Mass395.17
IUPAC Name2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc2sc(C)c(CC(C)CC)c2c(=O)[nH]1
InChIInChI=1S/C19H29N3O2S2/c1-5-7-8-9-20-15(23)11-25-19-21-17(24)16-14(10-12(3)6-2)13(4)26-18(16)22-19/h12H,5-11H2,1-4H3,(H,20,23)(H,21,22,24)
InChIKeyZMNNNDRJKUJZEP-UHFFFAOYSA-N
XLogP4.28
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide?
The IUPAC name of 2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide (CID 60613937) is 2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide.
What is the SMILES notation for 2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide?
The canonical SMILES for 2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide is CCCCCNC(=O)CSc1nc2sc(C)c(CC(C)CC)c2c(=O)[nH]1.
What is the InChIKey of 2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide?
The InChIKey is ZMNNNDRJKUJZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S2/c1-5-7-8-9-20-15(23)11-25-19-21-17(24)16-14(10-12(3)6-2)13(4)26-18(16)22-19/h12H,5-11H2,1-4H3,(H,20,23)(H,21,22,24).
What are the key properties of 2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide?
2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide has a molecular weight of 395.59 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide is sourced from PubChem (CID 60613937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).