methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate

C19H19ClN2O4S2 — CID 40950356

IUPACmethyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
SMILESCOCCn1c(S[C@H](C)C(=O)OC)nc2scc(-c3ccccc3Cl)c2c1=O
InChIInChI=1S/C19H19ClN2O4S2/c1-11(18(24)26-3)28-19-21-16-15(17(23)22(19)8-9-25-2)13(10-27-16)12-6-4-5-7-14(12)20/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyCNRMWPSRTKNPJD-LLVKDONJSA-N
MW438.96 g/mol
LogP4.08
Rot. Bonds7

About methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate

methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate (PubChem CID 40950356) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
PubChem CID40950356
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC Namemethyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
SMILESCOCCn1c(S[C@H](C)C(=O)OC)nc2scc(-c3ccccc3Cl)c2c1=O
InChIInChI=1S/C19H19ClN2O4S2/c1-11(18(24)26-3)28-19-21-16-15(17(23)22(19)8-9-25-2)13(10-27-16)12-6-4-5-7-14(12)20/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyCNRMWPSRTKNPJD-LLVKDONJSA-N
XLogP4.08
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 40950327
5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(3-oxobutan-2-ylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 4840086
6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 98417376
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3948340
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2113727
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4833630
(2R)-2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 2567419
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2098202
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 40811729
2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 4814147
(2S)-N-(5-chloro-2-pyridinyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7986631
10-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7362997

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate (CID 40950356) is methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate is COCCn1c(S[C@H](C)C(=O)OC)nc2scc(-c3ccccc3Cl)c2c1=O.
What is the InChIKey of methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate?
The InChIKey is CNRMWPSRTKNPJD-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c1-11(18(24)26-3)28-19-21-16-15(17(23)22(19)8-9-25-2)13(10-27-16)12-6-4-5-7-14(12)20/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate?
methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate has a molecular weight of 438.96 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 40950356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).