2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid

C13H15N3O4S2 — CID 119242258

IUPAC2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C13H15N3O4S2/c17-10(14-3-6-21-7-11(18)19)1-4-16-8-15-12-9(13(16)20)2-5-22-12/h2,5,8H,1,3-4,6-7H2,(H,14,17)(H,18,19)
InChIKeyBEOCCSKITMWUGN-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.78
Rot. Bonds8

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

2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119242258) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119242258
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC Name2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C13H15N3O4S2/c17-10(14-3-6-21-7-11(18)19)1-4-16-8-15-12-9(13(16)20)2-5-22-12/h2,5,8H,1,3-4,6-7H2,(H,14,17)(H,18,19)
InChIKeyBEOCCSKITMWUGN-UHFFFAOYSA-N
XLogP0.78
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
CID 119220091
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
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
N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 47017281
N-[2-(3-fluorophenyl)ethyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25487216
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55634142
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
N-[(3-chlorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 26014591
5-(4-oxothieno[2,3-d]pyrimidin-3-yl)pentanehydrazide
CID 63578956
N-(oxolan-3-ylmethyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 53498479

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid (CID 119242258) is 2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CCn1cnc2sccc2c1=O.
What is the InChIKey of 2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is BEOCCSKITMWUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S2/c17-10(14-3-6-21-7-11(18)19)1-4-16-8-15-12-9(13(16)20)2-5-22-12/h2,5,8H,1,3-4,6-7H2,(H,14,17)(H,18,19).
What are the key properties of 2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 341.41 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).