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

C15H19N3OS2 — CID 42979358

IUPAC2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
SMILESCCCCn1c(SC(C)C#N)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C15H19N3OS2/c1-5-6-7-18-14(19)12-10(3)11(4)21-13(12)17-15(18)20-9(2)8-16/h9H,5-7H2,1-4H3
InChIKeyKARPIOWTQFHUQJ-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.88
Rot. Bonds5

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

2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile (PubChem CID 42979358) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
PubChem CID42979358
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
SMILESCCCCn1c(SC(C)C#N)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C15H19N3OS2/c1-5-6-7-18-14(19)12-10(3)11(4)21-13(12)17-15(18)20-9(2)8-16/h9H,5-7H2,1-4H3
InChIKeyKARPIOWTQFHUQJ-UHFFFAOYSA-N
XLogP3.88
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-cyanophenyl)propanamide
CID 42978770
3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 22830706
3-butyl-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411257
3-butyl-2-(2-ethoxyethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774378
(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 42009059
3-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropane-1-sulfonamide
CID 56529051
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-5,6-dimethyl-2-[(3S)-2-oxoazepan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 41440508
3-butyl-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 112774385
N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide
CID 40781994
3-ethyl-2-ethylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 84602918

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
The IUPAC name of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile (CID 42979358) is 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
The canonical SMILES for 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile is CCCCn1c(SC(C)C#N)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
The InChIKey is KARPIOWTQFHUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-5-6-7-18-14(19)12-10(3)11(4)21-13(12)17-15(18)20-9(2)8-16/h9H,5-7H2,1-4H3.
What are the key properties of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile?
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile has a molecular weight of 321.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 42979358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).