6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C16H16N2O3S — CID 139309338

IUPAC6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(Cc2nc3sc(C(O)O)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C16H16N2O3S/c1-8-4-3-5-10(6-8)7-11-17-14(19)12-9(2)13(16(20)21)22-15(12)18-11/h3-6,16,20-21H,7H2,1-2H3,(H,17,18,19)
InChIKeyKVZFIBAWXRZUEM-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.18
Rot. Bonds3

About 6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 139309338) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID139309338
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(Cc2nc3sc(C(O)O)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C16H16N2O3S/c1-8-4-3-5-10(6-8)7-11-17-14(19)12-9(2)13(16(20)21)22-15(12)18-11/h3-6,16,20-21H,7H2,1-2H3,(H,17,18,19)
InChIKeyKVZFIBAWXRZUEM-UHFFFAOYSA-N
XLogP2.18
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68664528
6-[(2S)-2-hydroxypropyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816626
6-(2-hydroxypropyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135473884
2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167495691
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24552792
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888388
6-[(2R)-2-hydroxybutyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619248
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 7588569

Frequently Asked Questions

What is the IUPAC name of 6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 139309338) is 6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cccc(Cc2nc3sc(C(O)O)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of 6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KVZFIBAWXRZUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-8-4-3-5-10(6-8)7-11-17-14(19)12-9(2)13(16(20)21)22-15(12)18-11/h3-6,16,20-21H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 316.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dihydroxymethyl)-5-methyl-2-[(3-methylphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139309338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).