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

C19H19N3OS3 — CID 30064866

IUPAC[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C19H19N3OS3/c1-12(26-19(24)22-9-5-6-10-22)16-20-17(23)15-14(11-25-18(15)21-16)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,20,21,23)/t12-/m1/s1
InChIKeyBURHLODVOIJISA-GFCCVEGCSA-N
MW401.58 g/mol
LogP4.83
Rot. Bonds3

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

[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate (PubChem CID 30064866) has the molecular formula C19H19N3OS3 and a molecular weight of 401.58 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate
PubChem CID30064866
Molecular FormulaC19H19N3OS3
Molecular Weight401.58 g/mol
Exact Mass401.07
IUPAC Name[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C19H19N3OS3/c1-12(26-19(24)22-9-5-6-10-22)16-20-17(23)15-14(11-25-18(15)21-16)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,20,21,23)/t12-/m1/s1
InChIKeyBURHLODVOIJISA-GFCCVEGCSA-N
XLogP4.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.83
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

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate
CID 135803894
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2118730
2-[(1S)-1-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 30728756
2-[(1S)-1-[2-(4-bromophenoxy)ethylsulfanyl]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2118683
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate
CID 8818849
2-[(1S)-1-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]ethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40972464
N-cyclopropyl-2-[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]acetamide
CID 30721663
4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 30622693
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171564
5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135938658
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate (CID 30064866) is [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate is C[C@@H](SC(=S)N1CCCC1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is BURHLODVOIJISA-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19N3OS3/c1-12(26-19(24)22-9-5-6-10-22)16-20-17(23)15-14(11-25-18(15)21-16)13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,20,21,23)/t12-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate?
[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 401.58 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 30064866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).