2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide

C20H19ClN4O2S — CID 7803606

IUPAC2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O
InChIInChI=1S/C20H19ClN4O2S/c1-12(2)20(3,10-22)24-17(26)9-25-11-23-15-8-16(28-18(15)19(25)27)13-4-6-14(21)7-5-13/h4-8,11-12H,9H2,1-3H3,(H,24,26)/t20-/m0/s1
InChIKeyAJDAWAPSYMZZQD-FQEVSTJZSA-N
MW414.92 g/mol
LogP3.83
Rot. Bonds5

About 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide

2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide (PubChem CID 7803606) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
PubChem CID7803606
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O
InChIInChI=1S/C20H19ClN4O2S/c1-12(2)20(3,10-22)24-17(26)9-25-11-23-15-8-16(28-18(15)19(25)27)13-4-6-14(21)7-5-13/h4-8,11-12H,9H2,1-3H3,(H,24,26)/t20-/m0/s1
InChIKeyAJDAWAPSYMZZQD-FQEVSTJZSA-N
XLogP3.83
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide (CID 7803606) is 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide is CC(C)[C@](C)(C#N)NC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O.
What is the InChIKey of 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The InChIKey is AJDAWAPSYMZZQD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-12(2)20(3,10-22)24-17(26)9-25-11-23-15-8-16(28-18(15)19(25)27)13-4-6-14(21)7-5-13/h4-8,11-12H,9H2,1-3H3,(H,24,26)/t20-/m0/s1.
What are the key properties of 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide has a molecular weight of 414.92 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 7803606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).