2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid

C11H11ClN2O2S2 — CID 82316387

IUPAC2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1sc2nc(SC(C)C(=O)O)nc(Cl)c2c1C
InChIInChI=1S/C11H11ClN2O2S2/c1-4-5(2)17-9-7(4)8(12)13-11(14-9)18-6(3)10(15)16/h6H,1-3H3,(H,15,16)
InChIKeyAALWBIRBEAPYDC-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.53
Rot. Bonds3

About 2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid

2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 82316387) has the molecular formula C11H11ClN2O2S2 and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID82316387
Molecular FormulaC11H11ClN2O2S2
Molecular Weight302.81 g/mol
Exact Mass302.00
IUPAC Name2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1sc2nc(SC(C)C(=O)O)nc(Cl)c2c1C
InChIInChI=1S/C11H11ClN2O2S2/c1-4-5(2)17-9-7(4)8(12)13-11(14-9)18-6(3)10(15)16/h6H,1-3H3,(H,15,16)
InChIKeyAALWBIRBEAPYDC-UHFFFAOYSA-N
XLogP3.53
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5,6-dimethyl-2-propylsulfanylthieno[2,3-d]pyrimidine
CID 82316401
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,6-dimethylphenyl)propanamide
CID 3221524
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 43058582
2-tert-butyl-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
CID 61269033
4-chloro-2-(methoxymethyl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 43146917
methyl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
CID 18775686
N,N-dimethyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51209452
N-butan-2-yl-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-amine
CID 82309488
(2S)-2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 7681803
methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate
CID 18378938
2-[(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]phenol
CID 62026693
N-propan-2-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51184317

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid (CID 82316387) is 2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid is Cc1sc2nc(SC(C)C(=O)O)nc(Cl)c2c1C.
What is the InChIKey of 2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is AALWBIRBEAPYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S2/c1-4-5(2)17-9-7(4)8(12)13-11(14-9)18-6(3)10(15)16/h6H,1-3H3,(H,15,16).
What are the key properties of 2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid?
2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 302.81 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 82316387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).