(2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid

C15H19N3O4S — CID 120614267

IUPAC(2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCn1cnc2sccc2c1=O)C(=O)O
InChIInChI=1S/C15H19N3O4S/c1-2-3-4-11(15(21)22)17-12(19)5-7-18-9-16-13-10(14(18)20)6-8-23-13/h6,8-9,11H,2-5,7H2,1H3,(H,17,19)(H,21,22)/t11-/m0/s1
InChIKeyVKVSFTWGYRFBRN-NSHDSACASA-N
MW337.40 g/mol
LogP1.61
Rot. Bonds8

About (2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid

(2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid (PubChem CID 120614267) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
PubChem CID120614267
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name(2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCn1cnc2sccc2c1=O)C(=O)O
InChIInChI=1S/C15H19N3O4S/c1-2-3-4-11(15(21)22)17-12(19)5-7-18-9-16-13-10(14(18)20)6-8-23-13/h6,8-9,11H,2-5,7H2,1H3,(H,17,19)(H,21,22)/t11-/m0/s1
InChIKeyVKVSFTWGYRFBRN-NSHDSACASA-N
XLogP1.61
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid
CID 107564302
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)propanamide
CID 51309703
(2R)-3-hydroxy-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
CID 80749574
N-butyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9372669
6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
CID 119220091
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651
5-(4-oxothieno[2,3-d]pyrimidin-3-yl)pentanehydrazide
CID 63578956
N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39467752
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 119608766
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 35249585
N-(5-methyl-1,3-thiazol-2-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51310536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid (CID 120614267) is (2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCn1cnc2sccc2c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid?
The InChIKey is VKVSFTWGYRFBRN-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-2-3-4-11(15(21)22)17-12(19)5-7-18-9-16-13-10(14(18)20)6-8-23-13/h6,8-9,11H,2-5,7H2,1H3,(H,17,19)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid?
(2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid has a molecular weight of 337.40 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 120614267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).