1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid

C16H19N3O4S — CID 39081281

IUPAC1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C(=O)O)CC2)sc2nc(C)n(C)c(=O)c12
InChIInChI=1S/C16H19N3O4S/c1-8-11-13(17-9(2)18(3)14(11)20)24-12(8)15(21)19-6-4-10(5-7-19)16(22)23/h10H,4-7H2,1-3H3,(H,22,23)
InChIKeyRJDBPDQUALTSDC-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.55
Rot. Bonds2

About 1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid

1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid (PubChem CID 39081281) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
PubChem CID39081281
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C(=O)O)CC2)sc2nc(C)n(C)c(=O)c12
InChIInChI=1S/C16H19N3O4S/c1-8-11-13(17-9(2)18(3)14(11)20)24-12(8)15(21)19-6-4-10(5-7-19)16(22)23/h10H,4-7H2,1-3H3,(H,22,23)
InChIKeyRJDBPDQUALTSDC-UHFFFAOYSA-N
XLogP1.55
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid
CID 110498204
1-(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 110498083
5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22520913
N-benzyl-2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39084664
azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43043987
10,11-dimethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylic acid
CID 82025573
N-(2-methoxyethyl)-2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39084684
6-(4-benzylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 23825059
2,3,5-trimethyl-4-oxo-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 52985518
N-benzyl-N,2,3,5-tetramethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23766608
(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-(4-methylpiperidin-1-yl)methanone
CID 18156519
4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 33309831

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid (CID 39081281) is 1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid is Cc1c(C(=O)N2CCC(C(=O)O)CC2)sc2nc(C)n(C)c(=O)c12.
What is the InChIKey of 1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is RJDBPDQUALTSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-8-11-13(17-9(2)18(3)14(11)20)24-12(8)15(21)19-6-4-10(5-7-19)16(22)23/h10H,4-7H2,1-3H3,(H,22,23).
What are the key properties of 1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid?
1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 39081281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).