2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide

C22H25N3O2S2 — CID 2099275

IUPAC2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
SMILESC=CCn1c(SCC(=O)NCCCc2ccccc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H25N3O2S2/c1-4-13-25-21(27)19-15(2)16(3)29-20(19)24-22(25)28-14-18(26)23-12-8-11-17-9-6-5-7-10-17/h4-7,9-10H,1,8,11-14H2,2-3H3,(H,23,26)
InChIKeyYXGTUIOLYDMHBN-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.10
Rot. Bonds9

About 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide (PubChem CID 2099275) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
PubChem CID2099275
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
SMILESC=CCn1c(SCC(=O)NCCCc2ccccc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C22H25N3O2S2/c1-4-13-25-21(27)19-15(2)16(3)29-20(19)24-22(25)28-14-18(26)23-12-8-11-17-9-6-5-7-10-17/h4-7,9-10H,1,8,11-14H2,2-3H3,(H,23,26)
InChIKeyYXGTUIOLYDMHBN-UHFFFAOYSA-N
XLogP4.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589500
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 112814038
N-(2-benzylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2086034
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 18074706
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
2-[(3-oxo-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1305996
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2589532
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1076148
2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 982677
N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 7558143
N-(2-butan-2-ylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 3880852

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide (CID 2099275) is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide is C=CCn1c(SCC(=O)NCCCc2ccccc2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide?
The InChIKey is YXGTUIOLYDMHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-4-13-25-21(27)19-15(2)16(3)29-20(19)24-22(25)28-14-18(26)23-12-8-11-17-9-6-5-7-10-17/h4-7,9-10H,1,8,11-14H2,2-3H3,(H,23,26).
What are the key properties of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide?
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide has a molecular weight of 427.60 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 2099275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).