[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate

C18H25N3OS3 — CID 7542094

IUPAC[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate
SMILESCC[C@@H](C)Cc1c(C)sc2nc(CSC(=S)N3CCCC3)[nH]c(=O)c12
InChIInChI=1S/C18H25N3OS3/c1-4-11(2)9-13-12(3)25-17-15(13)16(22)19-14(20-17)10-24-18(23)21-7-5-6-8-21/h11H,4-10H2,1-3H3,(H,19,20,22)/t11-/m1/s1
InChIKeyVSVTVQMSZYPIGX-LLVKDONJSA-N
MW395.62 g/mol
LogP4.50
Rot. Bonds5

About [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate

[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate (PubChem CID 7542094) has the molecular formula C18H25N3OS3 and a molecular weight of 395.62 g/mol. Its IUPAC name is [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate
PubChem CID7542094
Molecular FormulaC18H25N3OS3
Molecular Weight395.62 g/mol
Exact Mass395.12
IUPAC Name[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate
SMILESCC[C@@H](C)Cc1c(C)sc2nc(CSC(=S)N3CCCC3)[nH]c(=O)c12
InChIInChI=1S/C18H25N3OS3/c1-4-11(2)9-13-12(3)25-17-15(13)16(22)19-14(20-17)10-24-18(23)21-7-5-6-8-21/h11H,4-10H2,1-3H3,(H,19,20,22)/t11-/m1/s1
InChIKeyVSVTVQMSZYPIGX-LLVKDONJSA-N
XLogP4.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-[(2R)-2-methylbutyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7600347
6-methyl-5-[(2S)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8929075
6-methyl-5-[(2R)-2-methylbutyl]-2-[[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8929074
6-methyl-5-[(2R)-2-methylbutyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7877331
methyl 5-(2-methoxy-2-oxoethyl)-4-oxo-2-(pyrrolidine-1-carbothioylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 27635524
methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 8584166
6-methyl-5-[(2S)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508200
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508199
2-[methyl-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]-N-propan-2-ylacetamide
CID 8784818
methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8784815
6-methyl-5-(2-methylbutyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18776507
ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 46822466

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate?
The IUPAC name of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate (CID 7542094) is [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate is CC[C@@H](C)Cc1c(C)sc2nc(CSC(=S)N3CCCC3)[nH]c(=O)c12.
What is the InChIKey of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate?
The InChIKey is VSVTVQMSZYPIGX-LLVKDONJSA-N. The full InChI is InChI=1S/C18H25N3OS3/c1-4-11(2)9-13-12(3)25-17-15(13)16(22)19-14(20-17)10-24-18(23)21-7-5-6-8-21/h11H,4-10H2,1-3H3,(H,19,20,22)/t11-/m1/s1.
What are the key properties of [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate?
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate has a molecular weight of 395.62 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7542094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).