(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide

C23H20BrN3O3S — CID 40840671

IUPAC(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C23H20BrN3O3S/c1-3-30-19-7-5-4-6-18(19)26-21(28)14(2)27-13-25-22-20(23(27)29)17(12-31-22)15-8-10-16(24)11-9-15/h4-14H,3H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyAHVVZTFZWUFKGR-AWEZNQCLSA-N
MW498.40 g/mol
LogP5.49
Rot. Bonds6

About (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide

(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide (PubChem CID 40840671) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide
PubChem CID40840671
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O
InChIInChI=1S/C23H20BrN3O3S/c1-3-30-19-7-5-4-6-18(19)26-21(28)14(2)27-13-25-22-20(23(27)29)17(12-31-22)15-8-10-16(24)11-9-15/h4-14H,3H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyAHVVZTFZWUFKGR-AWEZNQCLSA-N
XLogP5.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 44638161
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,6-diethylphenyl)propanamide
CID 44639428
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylpropanamide
CID 4070073
N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 16805574
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 40842452
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 1191475
(2R)-N-(2,3-dimethylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7710373
N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639432
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
N-(4-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 4081823
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)acetamide
CID 1078323
(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 724890

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide (CID 40840671) is (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)[C@H](C)n1cnc2scc(-c3ccc(Br)cc3)c2c1=O.
What is the InChIKey of (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide?
The InChIKey is AHVVZTFZWUFKGR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-3-30-19-7-5-4-6-18(19)26-21(28)14(2)27-13-25-22-20(23(27)29)17(12-31-22)15-8-10-16(24)11-9-15/h4-14H,3H2,1-2H3,(H,26,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide?
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide has a molecular weight of 498.40 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 40840671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).