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

C21H23N3O2S2 — CID 112814038

IUPAC2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2cccc(C)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23N3O2S2/c1-5-9-24-20(26)18-14(3)15(4)28-19(18)23-21(24)27-12-17(25)22-11-16-8-6-7-13(2)10-16/h5-8,10H,1,9,11-12H2,2-4H3,(H,22,25)
InChIKeyRPNHRTZNNIEFDB-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.98
Rot. Bonds7

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

2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 112814038) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 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-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
PubChem CID112814038
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2cccc(C)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23N3O2S2/c1-5-9-24-20(26)18-14(3)15(4)28-19(18)23-21(24)27-12-17(25)22-11-16-8-6-7-13(2)10-16/h5-8,10H,1,9,11-12H2,2-4H3,(H,22,25)
InChIKeyRPNHRTZNNIEFDB-UHFFFAOYSA-N
XLogP3.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(3-phenylpropyl)acetamide
CID 2099275
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 3383063
N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
N-butyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589500
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-(methylcarbamoyl)acetamide
CID 2589532
methyl 3-[(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7885993
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2999893
5,6-dimethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3846960
N-[(3-chlorophenyl)methyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 3941366
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

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-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide (CID 112814038) is 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]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-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide is C=CCn1c(SCC(=O)NCc2cccc(C)c2)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-methylphenyl)methyl]acetamide?
The InChIKey is RPNHRTZNNIEFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-5-9-24-20(26)18-14(3)15(4)28-19(18)23-21(24)27-12-17(25)22-11-16-8-6-7-13(2)10-16/h5-8,10H,1,9,11-12H2,2-4H3,(H,22,25).
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-methylphenyl)methyl]acetamide?
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 413.57 g/mol, XLogP of 3.98, 7 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-methylphenyl)methyl]acetamide is sourced from PubChem (CID 112814038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).