[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate

C19H21N3O3S — CID 7766039

IUPAC[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate
SMILESCC[C@H](C)Cc1c(C)sc2nc(COC(=O)c3ccncc3)[nH]c(=O)c12
InChIInChI=1S/C19H21N3O3S/c1-4-11(2)9-14-12(3)26-18-16(14)17(23)21-15(22-18)10-25-19(24)13-5-7-20-8-6-13/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,23)/t11-/m0/s1
InChIKeyFRYLJHDMWQUGAF-NSHDSACASA-N
MW371.46 g/mol
LogP3.63
Rot. Bonds6

About [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate

[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate (PubChem CID 7766039) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate.

Molecular Properties

Compound Name[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate
PubChem CID7766039
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate
SMILESCC[C@H](C)Cc1c(C)sc2nc(COC(=O)c3ccncc3)[nH]c(=O)c12
InChIInChI=1S/C19H21N3O3S/c1-4-11(2)9-14-12(3)26-18-16(14)17(23)21-15(22-18)10-25-19(24)13-5-7-20-8-6-13/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,23)/t11-/m0/s1
InChIKeyFRYLJHDMWQUGAF-NSHDSACASA-N
XLogP3.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate with MolForge

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Related Compounds

[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2,4-difluorobenzoate
CID 7951588
[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl 2-(4-fluorophenyl)acetate
CID 7932950
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
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-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl thiophene-3-carboxylate
CID 9380882
methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 8584166
N-tert-butyl-2-[ethyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide
CID 8584911
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-methoxy-4-methylbenzoate
CID 9474692
[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyrrolidine-1-carbodithioate
CID 7542094
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
6-methyl-5-[(2R)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508199

Frequently Asked Questions

What is the IUPAC name of [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate?
The IUPAC name of [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate (CID 7766039) is [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate.
What is the SMILES notation for [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate?
The canonical SMILES for [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate is CC[C@H](C)Cc1c(C)sc2nc(COC(=O)c3ccncc3)[nH]c(=O)c12.
What is the InChIKey of [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate?
The InChIKey is FRYLJHDMWQUGAF-NSHDSACASA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-11(2)9-14-12(3)26-18-16(14)17(23)21-15(22-18)10-25-19(24)13-5-7-20-8-6-13/h5-8,11H,4,9-10H2,1-3H3,(H,21,22,23)/t11-/m0/s1.
What are the key properties of [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate?
[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl pyridine-4-carboxylate is sourced from PubChem (CID 7766039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).