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

C16H21N3O4S — CID 119199554

IUPAC2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCc1nc2sc(C)c(C)c2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C16H21N3O4S/c1-5-16(4,15(22)23)19-11(20)7-6-10-17-13(21)12-8(2)9(3)24-14(12)18-10/h5-7H2,1-4H3,(H,19,20)(H,22,23)(H,17,18,21)
InChIKeyCIFWEKYJIBNSCT-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.90
Rot. Bonds6

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

2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid (PubChem CID 119199554) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid
PubChem CID119199554
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCc1nc2sc(C)c(C)c2c(=O)[nH]1)C(=O)O
InChIInChI=1S/C16H21N3O4S/c1-5-16(4,15(22)23)19-11(20)7-6-10-17-13(21)12-8(2)9(3)24-14(12)18-10/h5-7H2,1-4H3,(H,19,20)(H,22,23)(H,17,18,21)
InChIKeyCIFWEKYJIBNSCT-UHFFFAOYSA-N
XLogP1.90
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid with MolForge

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Related Compounds

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
5-[[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110750
5,6-dimethyl-2-[(3-methylpentan-3-ylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 103864801
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
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(3-methylcyclohexyl)propanamide
CID 47077290
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
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]-2-methylpropanamide
CID 61220767
2-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 106175470
3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(1,1-dioxothian-3-yl)propanamide
CID 127319719

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid (CID 119199554) is 2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)CCc1nc2sc(C)c(C)c2c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid?
The InChIKey is CIFWEKYJIBNSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-5-16(4,15(22)23)19-11(20)7-6-10-17-13(21)12-8(2)9(3)24-14(12)18-10/h5-7H2,1-4H3,(H,19,20)(H,22,23)(H,17,18,21).
What are the key properties of 2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid?
2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid has a molecular weight of 351.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 119199554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).