3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione

C17H22N4O3S2 — CID 35355941

IUPAC3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
SMILESCCCCn1c(SCCN2C(=O)CNC2=O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C17H22N4O3S2/c1-4-5-6-21-15(23)13-10(2)11(3)26-14(13)19-17(21)25-8-7-20-12(22)9-18-16(20)24/h4-9H2,1-3H3,(H,18,24)
InChIKeyIGKSTCXWJNEHBR-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.52
Rot. Bonds7

About 3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione

3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione (PubChem CID 35355941) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
PubChem CID35355941
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
SMILESCCCCn1c(SCCN2C(=O)CNC2=O)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C17H22N4O3S2/c1-4-5-6-21-15(23)13-10(2)11(3)26-14(13)19-17(21)25-8-7-20-12(22)9-18-16(20)24/h4-9H2,1-3H3,(H,18,24)
InChIKeyIGKSTCXWJNEHBR-UHFFFAOYSA-N
XLogP2.52
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2-(2-ethoxyethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774378
3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide
CID 56529051
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
3-butyl-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 41440508
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
2-[[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 8578066
3-butyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774385
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 42979358
1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 134021394
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7183802
3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 22830706
3-ethyl-2-(3-hydroxy-3-methylbutyl)sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 111537016

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione (CID 35355941) is 3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione is CCCCn1c(SCCN2C(=O)CNC2=O)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
The InChIKey is IGKSTCXWJNEHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-4-5-6-21-15(23)13-10(2)11(3)26-14(13)19-17(21)25-8-7-20-12(22)9-18-16(20)24/h4-9H2,1-3H3,(H,18,24).
What are the key properties of 3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione?
3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione has a molecular weight of 394.52 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 35355941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).