2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide

C21H25N3O2S2 — CID 7183802

IUPAC2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cccc(C)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H25N3O2S2/c1-5-6-10-24-20(26)18-14(3)15(4)28-19(18)23-21(24)27-12-17(25)22-16-9-7-8-13(2)11-16/h7-9,11H,5-6,10,12H2,1-4H3,(H,22,25)
InChIKeyVZRXBHWGPMTCJP-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.91
Rot. Bonds7

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

2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 7183802) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID7183802
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cccc(C)c2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H25N3O2S2/c1-5-6-10-24-20(26)18-14(3)15(4)28-19(18)23-21(24)27-12-17(25)22-16-9-7-8-13(2)11-16/h7-9,11H,5-6,10,12H2,1-4H3,(H,22,25)
InChIKeyVZRXBHWGPMTCJP-UHFFFAOYSA-N
XLogP4.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7896293
N-(5-bromo-2-pyridinyl)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 46666235
N-(3-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2357258
N-(3-acetylphenyl)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35654411
2-[[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 8578066
N-(3-methylsulfanylphenyl)-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 31673599
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7855403
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 40782023
2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3170051
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737
N-(2,4-dimethylphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 3173200
N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide
CID 40781994

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide (CID 7183802) is 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide is CCCCn1c(SCC(=O)Nc2cccc(C)c2)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)sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is VZRXBHWGPMTCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-5-6-10-24-20(26)18-14(3)15(4)28-19(18)23-21(24)27-12-17(25)22-16-9-7-8-13(2)11-16/h7-9,11H,5-6,10,12H2,1-4H3,(H,22,25).
What are the key properties of 2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide?
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 415.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 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)sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 7183802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).