6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid

C15H19N3O4S — CID 119220091

IUPAC6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C15H19N3O4S/c19-12(16-7-3-1-2-4-13(20)21)5-8-18-10-17-14-11(15(18)22)6-9-23-14/h6,9-10H,1-5,7-8H2,(H,16,19)(H,20,21)
InChIKeyBFBQVAUZFSQNKE-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.61
Rot. Bonds9

About 6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid

6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid (PubChem CID 119220091) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
PubChem CID119220091
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C15H19N3O4S/c19-12(16-7-3-1-2-4-13(20)21)5-8-18-10-17-14-11(15(18)22)6-9-23-14/h6,9-10H,1-5,7-8H2,(H,16,19)(H,20,21)
InChIKeyBFBQVAUZFSQNKE-UHFFFAOYSA-N
XLogP1.61
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242258
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55634142
N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 39467752
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119448926
5-(4-oxothieno[2,3-d]pyrimidin-3-yl)pentanehydrazide
CID 63578956
N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017281
N-[(3-chlorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26014591
N-[2-(3-fluorophenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25487216
N-butyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9372669
N-[(1-hydroxycyclohexyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 111446065
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 94115436

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid?
The IUPAC name of 6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid (CID 119220091) is 6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCn1cnc2sccc2c1=O.
What is the InChIKey of 6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid?
The InChIKey is BFBQVAUZFSQNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c19-12(16-7-3-1-2-4-13(20)21)5-8-18-10-17-14-11(15(18)22)6-9-23-14/h6,9-10H,1-5,7-8H2,(H,16,19)(H,20,21).
What are the key properties of 6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid?
6-[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, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 119220091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).