N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C21H20ClN5O3S — CID 95050213

IUPACN-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cn1cnc2sc(-c3nc(-c4ccc(Cl)cc4)no3)c(C)c2c1=O
InChIInChI=1S/C21H20ClN5O3S/c1-4-11(2)24-15(28)9-27-10-23-20-16(21(27)29)12(3)17(31-20)19-25-18(26-30-19)13-5-7-14(22)8-6-13/h5-8,10-11H,4,9H2,1-3H3,(H,24,28)/t11-/m0/s1
InChIKeySSDHHIAERDIPKY-NSHDSACASA-N
MW457.94 g/mol
LogP4.05
Rot. Bonds6

About N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 95050213) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID95050213
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cn1cnc2sc(-c3nc(-c4ccc(Cl)cc4)no3)c(C)c2c1=O
InChIInChI=1S/C21H20ClN5O3S/c1-4-11(2)24-15(28)9-27-10-23-20-16(21(27)29)12(3)17(31-20)19-25-18(26-30-19)13-5-7-14(22)8-6-13/h5-8,10-11H,4,9H2,1-3H3,(H,24,28)/t11-/m0/s1
InChIKeySSDHHIAERDIPKY-NSHDSACASA-N
XLogP4.05
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 95050213) is N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is CC[C@H](C)NC(=O)Cn1cnc2sc(-c3nc(-c4ccc(Cl)cc4)no3)c(C)c2c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is SSDHHIAERDIPKY-NSHDSACASA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-4-11(2)24-15(28)9-27-10-23-20-16(21(27)29)12(3)17(31-20)19-25-18(26-30-19)13-5-7-14(22)8-6-13/h5-8,10-11H,4,9H2,1-3H3,(H,24,28)/t11-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 457.94 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 95050213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).