N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C13H17N3O4S — CID 106242685

IUPACN-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCC(O)CCNC(=O)c1sc2nc[nH]c(=O)c2c1C
InChIInChI=1S/C13H17N3O4S/c1-7-9-11(18)15-6-16-13(9)21-10(7)12(19)14-4-3-8(17)5-20-2/h6,8,17H,3-5H2,1-2H3,(H,14,19)(H,15,16,18)
InChIKeyVRARQPUZGAGCAB-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.42
Rot. Bonds6

About N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 106242685) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID106242685
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCC(O)CCNC(=O)c1sc2nc[nH]c(=O)c2c1C
InChIInChI=1S/C13H17N3O4S/c1-7-9-11(18)15-6-16-13(9)21-10(7)12(19)14-4-3-8(17)5-20-2/h6,8,17H,3-5H2,1-2H3,(H,14,19)(H,15,16,18)
InChIKeyVRARQPUZGAGCAB-UHFFFAOYSA-N
XLogP0.42
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoate
CID 60628973
N-(1,3-dihydroxypropan-2-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 65312350
5-methyl-4-oxo-N-[2-(triazol-1-yl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 121499141
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103877257
5-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 46978339
2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
CID 39164975
(2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
CID 39164951
N-(2-indol-1-ylethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 71706303
ethyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
N-(1-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 64556977
(2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
CID 39164923
4-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pentanoic acid
CID 82032566

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 106242685) is N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is COCC(O)CCNC(=O)c1sc2nc[nH]c(=O)c2c1C.
What is the InChIKey of N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VRARQPUZGAGCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-9-11(18)15-6-16-13(9)21-10(7)12(19)14-4-3-8(17)5-20-2/h6,8,17H,3-5H2,1-2H3,(H,14,19)(H,15,16,18).
What are the key properties of N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 106242685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).