2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide

C23H20ClN3O2S2 — CID 2113727

IUPAC2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C)c1ccccc1
InChIInChI=1S/C23H20ClN3O2S2/c1-14(15-8-4-3-5-9-15)25-19(28)13-31-23-26-21-20(22(29)27(23)2)17(12-30-21)16-10-6-7-11-18(16)24/h3-12,14H,13H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeySKYKZOFOXNQHJO-CQSZACIVSA-N
MW470.02 g/mol
LogP5.28
Rot. Bonds6

About 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide

2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 2113727) has the molecular formula C23H20ClN3O2S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
PubChem CID2113727
Molecular FormulaC23H20ClN3O2S2
Molecular Weight470.02 g/mol
Exact Mass469.07
IUPAC Name2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C)c1ccccc1
InChIInChI=1S/C23H20ClN3O2S2/c1-14(15-8-4-3-5-9-15)25-19(28)13-31-23-26-21-20(22(29)27(23)2)17(12-30-21)16-10-6-7-11-18(16)24/h3-12,14H,13H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeySKYKZOFOXNQHJO-CQSZACIVSA-N
XLogP5.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3948340
2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41041532
2-(3-ethyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4821340
N-(2,6-dichlorophenyl)-2-(3-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772982
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
methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
CID 40950356
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2944951
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2492013
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7240255
(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 40950327
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]propanoate
CID 98372054

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide (CID 2113727) is 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1C)c1ccccc1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is SKYKZOFOXNQHJO-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20ClN3O2S2/c1-14(15-8-4-3-5-9-15)25-19(28)13-31-23-26-21-20(22(29)27(23)2)17(12-30-21)16-10-6-7-11-18(16)24/h3-12,14H,13H2,1-2H3,(H,25,28)/t14-/m1/s1.
What are the key properties of 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide?
2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 470.02 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 2113727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).