(2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate

C18H17ClN2O2S2 — CID 2792063

IUPAC(2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
SMILESCc1sc2ncnc(SC(C)C(=O)OCc3ccccc3Cl)c2c1C
InChIInChI=1S/C18H17ClN2O2S2/c1-10-11(2)24-16-15(10)17(21-9-20-16)25-12(3)18(22)23-8-13-6-4-5-7-14(13)19/h4-7,9,12H,8H2,1-3H3
InChIKeyQONNZERPYWLVPE-UHFFFAOYSA-N
MW392.93 g/mol
LogP5.19
Rot. Bonds5

About (2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate

(2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate (PubChem CID 2792063) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
PubChem CID2792063
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC Name(2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate
SMILESCc1sc2ncnc(SC(C)C(=O)OCc3ccccc3Cl)c2c1C
InChIInChI=1S/C18H17ClN2O2S2/c1-10-11(2)24-16-15(10)17(21-9-20-16)25-12(3)18(22)23-8-13-6-4-5-7-14(13)19/h4-7,9,12H,8H2,1-3H3
InChIKeyQONNZERPYWLVPE-UHFFFAOYSA-N
XLogP5.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 2612450
N'-[(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoyl]benzohydrazide
CID 8944380
4-[(2-chlorophenyl)methoxy]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 2484158
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7887373
1-(2-chlorophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 112839907
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-fluorophenyl)propan-1-one
CID 7887430
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7887273
(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7887400
N-(cyclopropylcarbamoyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 17400239
(2S)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8521930
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-phenylacetohydrazide
CID 1142938
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 112783376

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of (2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate (CID 2792063) is (2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for (2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate is Cc1sc2ncnc(SC(C)C(=O)OCc3ccccc3Cl)c2c1C.
What is the InChIKey of (2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is QONNZERPYWLVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c1-10-11(2)24-16-15(10)17(21-9-20-16)25-12(3)18(22)23-8-13-6-4-5-7-14(13)19/h4-7,9,12H,8H2,1-3H3.
What are the key properties of (2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate?
(2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 392.93 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 2792063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).