3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide

C16H25N3O3S3 — CID 56529051

IUPAC3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide
SMILESCCCCn1c(SCCCS(=O)(=O)NC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C16H25N3O3S3/c1-5-6-8-19-15(20)13-11(2)12(3)24-14(13)18-16(19)23-9-7-10-25(21,22)17-4/h17H,5-10H2,1-4H3
InChIKeyZDZBSHOQZCAUEB-UHFFFAOYSA-N
MW403.60 g/mol
LogP2.91
Rot. Bonds9

About 3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide

3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide (PubChem CID 56529051) has the molecular formula C16H25N3O3S3 and a molecular weight of 403.60 g/mol. Its IUPAC name is 3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide
PubChem CID56529051
Molecular FormulaC16H25N3O3S3
Molecular Weight403.60 g/mol
Exact Mass403.11
IUPAC Name3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide
SMILESCCCCn1c(SCCCS(=O)(=O)NC)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C16H25N3O3S3/c1-5-6-8-19-15(20)13-11(2)12(3)24-14(13)18-16(19)23-9-7-10-25(21,22)17-4/h17H,5-10H2,1-4H3
InChIKeyZDZBSHOQZCAUEB-UHFFFAOYSA-N
XLogP2.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]imidazolidine-2,4-dione
CID 35355941
2-[[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 8578066
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 42979358
N-methyl-3-[[3-(3-methylbutyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propane-1-sulfonamide
CID 56529350
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7183802
N-(5-bromo-2-pyridinyl)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 46666235
3-butyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774385
3-butyl-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55398469
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 7738973

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide (CID 56529051) is 3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide is CCCCn1c(SCCCS(=O)(=O)NC)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide?
The InChIKey is ZDZBSHOQZCAUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S3/c1-5-6-8-19-15(20)13-11(2)12(3)24-14(13)18-16(19)23-9-7-10-25(21,22)17-4/h17H,5-10H2,1-4H3.
What are the key properties of 3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide?
3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide has a molecular weight of 403.60 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 56529051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).