6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H20N4O4S — CID 95868615

IUPAC6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCOC[C@H]2CC(=O)N2CC=CC2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C18H20N4O4S/c1-11-14-16(24)19-10-20-17(14)27-15(11)18(25)22-6-7-26-9-12(22)8-13(23)21-4-2-3-5-21/h2-3,10,12H,4-9H2,1H3,(H,19,20,24)/t12-/m1/s1
InChIKeyRTYZXGJGCZIQLV-GFCCVEGCSA-N
MW388.45 g/mol
LogP0.92
Rot. Bonds3

About 6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 95868615) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID95868615
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCOC[C@H]2CC(=O)N2CC=CC2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C18H20N4O4S/c1-11-14-16(24)19-10-20-17(14)27-15(11)18(25)22-6-7-26-9-12(22)8-13(23)21-4-2-3-5-21/h2-3,10,12H,4-9H2,1H3,(H,19,20,24)/t12-/m1/s1
InChIKeyRTYZXGJGCZIQLV-GFCCVEGCSA-N
XLogP0.92
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate
CID 56912268
6-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 74238277
5-methyl-6-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 155501227
2-[(3S)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-3H-quinazolin-4-one
CID 136738161
3-[3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-1H-quinoxalin-2-one
CID 56894607
6-[4-(4-ethylpiperazine-1-carbonyl)piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46360561
5-methyl-6-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126437388
5-methyl-6-(4-phenylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4991094
6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 170506722
ethyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
(3R,4S)-1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133115618
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 97266216

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 95868615) is 6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCOC[C@H]2CC(=O)N2CC=CC2)sc2nc[nH]c(=O)c12.
What is the InChIKey of 6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RTYZXGJGCZIQLV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-11-14-16(24)19-10-20-17(14)27-15(11)18(25)22-6-7-26-9-12(22)8-13(23)21-4-2-3-5-21/h2-3,10,12H,4-9H2,1H3,(H,19,20,24)/t12-/m1/s1.
What are the key properties of 6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 388.45 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]morpholine-4-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 95868615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).