2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C15H14N2OS3 — CID 86777784

IUPAC2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCCSc1nc2scc(-c3cccs3)c2c(=O)n1C
InChIInChI=1S/C15H14N2OS3/c1-3-4-7-20-15-16-13-12(14(18)17(15)2)10(9-21-13)11-6-5-8-19-11/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeyHOJYSEMTZORBBE-UHFFFAOYSA-N
MW334.49 g/mol
LogP4.39
Rot. Bonds5

About 2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 86777784) has the molecular formula C15H14N2OS3 and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID86777784
Molecular FormulaC15H14N2OS3
Molecular Weight334.49 g/mol
Exact Mass334.03
IUPAC Name2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCCSc1nc2scc(-c3cccs3)c2c(=O)n1C
InChIInChI=1S/C15H14N2OS3/c1-3-4-7-20-15-16-13-12(14(18)17(15)2)10(9-21-13)11-6-5-8-19-11/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeyHOJYSEMTZORBBE-UHFFFAOYSA-N
XLogP4.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
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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Launch Full Analysis

Related Compounds

methyl 2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 18075636
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenyl-N-prop-2-enylacetamide
CID 27971648
3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 60515820
N-(2,6-dichlorophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772982
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 47025696
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 35790783
2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 27028552
N-(4-cyanophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772987
N-(3-acetylphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16542391
N-(1-cyanocyclopentyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 17408268
N-(3-methoxyphenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29182613
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]sulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 31147318

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 86777784) is 2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is C=CCCSc1nc2scc(-c3cccs3)c2c(=O)n1C.
What is the InChIKey of 2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is HOJYSEMTZORBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS3/c1-3-4-7-20-15-16-13-12(14(18)17(15)2)10(9-21-13)11-6-5-8-19-11/h3,5-6,8-9H,1,4,7H2,2H3.
What are the key properties of 2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 334.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 86777784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).