5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid

C17H17N3O4S2 — CID 122110750

IUPAC5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc2nc(CCC(=O)NCc3ccc(C(=O)O)s3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N3O4S2/c1-8-9(2)25-16-14(8)15(22)19-12(20-16)5-6-13(21)18-7-10-3-4-11(26-10)17(23)24/h3-4H,5-7H2,1-2H3,(H,18,21)(H,23,24)(H,19,20,22)
InChIKeyULBVOSPVLIEVPT-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.61
Rot. Bonds6

About 5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid

5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110750) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid
PubChem CID122110750
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1sc2nc(CCC(=O)NCc3ccc(C(=O)O)s3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H17N3O4S2/c1-8-9(2)25-16-14(8)15(22)19-12(20-16)5-6-13(21)18-7-10-3-4-11(26-10)17(23)24/h3-4H,5-7H2,1-2H3,(H,18,21)(H,23,24)(H,19,20,22)
InChIKeyULBVOSPVLIEVPT-UHFFFAOYSA-N
XLogP2.61
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 86845012
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120654805
(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367117
2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid
CID 119199554
5,6-dimethyl-2-[[(5-methylthiophen-2-yl)methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 62054161
N-(6-amino-3-pyridinyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanamide;hydrochloride
CID 119515230
5,6-dimethyl-2-(3-oxo-3-piperazin-1-ylpropyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 119400818
5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110444
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886753
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(3-methylcyclohexyl)propanamide
CID 47077290
N'-[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]-2-(6-methyl-1-benzofuran-3-yl)acetohydrazide
CID 4808815

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid (CID 122110750) is 5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid is Cc1sc2nc(CCC(=O)NCc3ccc(C(=O)O)s3)[nH]c(=O)c2c1C.
What is the InChIKey of 5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ULBVOSPVLIEVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-8-9(2)25-16-14(8)15(22)19-12(20-16)5-6-13(21)18-7-10-3-4-11(26-10)17(23)24/h3-4H,5-7H2,1-2H3,(H,18,21)(H,23,24)(H,19,20,22).
What are the key properties of 5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid?
5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).